Andrea Cavalli

Andrea Cavalli's AcademicInfluence.com Rankings

Andrea Cavalli

Computer Science

#7875

World Rank

#8288

Historical Rank

Computational Linguistics

#1666

World Rank

#1683

Historical Rank

Machine Learning

#3070

World Rank

#3108

Historical Rank

Artificial Intelligence

#3368

World Rank

#3417

Historical Rank

computer-science Degrees

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Computer Science

Andrea Cavalli's Degrees

PhD Computer Science University of Milan

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Best Online PhD of Computer Science (Doctorates) 2026

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Andrea Cavalli's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Multi-target-directed ligands to combat neurodegenerative diseases. (2008) (918)
Role of Molecular Dynamics and Related Methods in Drug Discovery. (2016) (629)
Protein structure determination from NMR chemical shifts (2007) (512)
Androgen-deprivation therapies for prostate cancer and risk of infection by SARS-CoV-2: a population-based study (N = 4532) (2020) (461)
Structure of an Intermediate State in Protein Folding and Aggregation (2012) (346)
Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers. (2002) (339)
mu Opioid receptor knockout in mice: effects on ligand-induced analgesia and morphine lethality. (1998) (338)
Safety of Non-Antiarrhythmic Drugs that Prolong the QT Interval or Induce Torsade de Pointes (2002) (310)
Insight Into the Kinetic of Amyloid β (1–42) Peptide Self‐Aggregation: Elucidation of Inhibitors’ Mechanism of Action (2007) (302)
QT prolongation through hERG K+ channel blockade: Current knowledge and strategies for the early prediction during drug development (2005) (246)
Fast and accurate predictions of protein NMR chemical shifts from interatomic distances. (2009) (244)
3-(4-[[Benzyl(methyl)amino]methyl]phenyl)-6,7-dimethoxy-2H-2-chromenone (AP2238) inhibits both acetylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation: a dual function lead for Alzheimer's disease therapy. (2003) (229)
Multi-target-directed drug design strategy: from a dual binding site acetylcholinesterase inhibitor to a trifunctional compound against Alzheimer's disease. (2007) (225)
Prediction of aggregation rate and aggregation‐prone segments in polypeptide sequences (2005) (201)
Neglected tropical diseases: multi-target-directed ligands in the search for novel lead candidates against Trypanosoma and Leishmania. (2009) (197)
Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compounds. (2008) (192)
Inhibition of acetylcholinesterase, beta-amyloid aggregation, and NMDA receptors in Alzheimer's disease: a promising direction for the multi-target-directed ligands gold rush. (2008) (177)
Calpain-1 Regulates Bax and Subsequent Smac-dependent Caspase-3 Activation in Neutrophil Apoptosis* (2004) (174)
A catalytically silent FAAH-1 variant drives anandamide transport in neurons (2011) (172)
Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle. (2013) (166)
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition (2010) (165)
A small molecule targeting the multifactorial nature of Alzheimer's disease. (2007) (164)
Single-molecule pulling simulations can discern active from inactive enzyme inhibitors. (2010) (163)
The role of aromaticity, exposed surface, and dipole moment in determining protein aggregation rates (2004) (154)
Metainference: A Bayesian inference method for heterogeneous systems (2015) (146)
SAR of 9-amino-1,2,3,4-tetrahydroacridine-based acetylcholinesterase inhibitors: synthesis, enzyme inhibitory activity, QSAR, and structure-based CoMFA of tacrine analogues. (2000) (141)
Using NMR chemical shifts as structural restraints in molecular dynamics simulations of proteins. (2010) (140)
Structural Basis of cis- and trans-Combretastatin Binding to Tubulin (2017) (135)
Multitarget Drug Discovery and Polypharmacology (2016) (134)
Organocatalytic asymmetric conjugate addition of 1,3-dicarbonyl compounds to maleimides. (2006) (126)
A Coupled Equilibrium Shift Mechanism in Calmodulin-Mediated Signal Transduction (2008) (124)
Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations (2015) (121)
Dynamic Binding Mode of a Synaptotagmin-1-SNARE Complex in Solution (2015) (120)
Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms. (2015) (119)
Catalytic metal ions and enzymatic processing of DNA and RNA. (2015) (118)
Combining galantamine and memantine in multitargeted, new chemical entities potentially useful in Alzheimer's disease. (2012) (117)
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5 (2014) (117)
Design, synthesis, and biological evaluation of conformationally restricted rivastigmine analogues. (2004) (117)
Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations. (2009) (115)
Cu3-xP Nanocrystals as a Material Platform for Near-Infrared Plasmonics and Cation Exchange Reactions (2015) (115)
A Human Bi-specific Antibody against Zika Virus with High Therapeutic Potential (2017) (114)
When Are Two Heads Better than One and Why ? (114)
Novel class of quinone-bearing polyamines as multi-target-directed ligands to combat Alzheimer's disease. (2007) (114)
Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer (2017) (108)
A new class of nonsteroidal aromatase inhibitors: design and synthesis of chromone and xanthone derivatives and inhibition of the P450 enzymes aromatase and 17 alpha-hydroxylase/C17,20-lyase. (2001) (108)
Memoquin: A multi-target-directed ligand as an innovative therapeutic opportunity for Alzheimer’s disease (2011) (107)
Accurate random coil chemical shifts from an analysis of loop regions in native states of proteins. (2009) (104)
Colloidal CuFeS2 Nanocrystals: Intermediate Fe d-Band Leads to High Photothermal Conversion Efficiency (2016) (104)
The role of fragment-based and computational methods in polypharmacology. (2012) (104)
Multitarget drug discovery for Alzheimer's disease: triazinones as BACE-1 and GSK-3β inhibitors. (2015) (99)
Naphthoquinone Derivatives Exert Their Antitrypanosomal Activity via a Multi-Target Mechanism (2013) (98)
The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning (2015) (94)
Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes (2018) (93)
Blind testing of routine, fully automated determination of protein structures from NMR data. (2012) (89)
Nonsteroidal aromatase inhibitors: Recent advances (2002) (88)
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery (2017) (88)
Characterization of the conformational equilibrium between the two major substates of RNase A using NMR chemical shifts. (2012) (88)
Targeting Alzheimer's disease: Novel indanone hybrids bearing a pharmacophoric fragment of AP2238. (2010) (87)
Lead optimization providing a series of flavone derivatives as potent nonsteroidal inhibitors of the cytochrome P450 aromatase enzyme. (2006) (84)
Cholinesterase inhibitors: xanthostigmine derivatives blocking the acetylcholinesterase-induced beta-amyloid aggregation. (2005) (82)
Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening (2011) (81)
Acetylcholinesterase inhibitors for potential use in Alzheimer's disease: molecular modeling, synthesis and kinetic evaluation of 11H-indeno-[1,2-b]-quinolin-10-ylamine derivatives. (2000) (80)
The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge. (2005) (80)
Synthesis, biological evaluation and molecular modelling studies of methyleneimidazole substituted biaryls as inhibitors of human 17alpha-hydroxylase-17,20-lyase (CYP17). Part I: Heterocyclic modifications of the core structure. (2008) (79)
Target-related applications of first principles quantum chemical methods in drug design. (2006) (79)
Kinetics of Drug Binding and Residence Time. (2019) (78)
Versatility of the Curcumin Scaffold: Discovery of Potent and Balanced Dual BACE-1 and GSK-3β Inhibitors. (2016) (77)
Navigating the Chemical Space of Multitarget-Directed Ligands: From Hybrids to Fragments in Alzheimer’s Disease (2016) (77)
Three‐dimensional model of the human aromatase enzyme and density functional parameterization of the iron‐containing protoporphyrin IX for a molecular dynamics study of heme‐cysteinato cytochromes (2006) (76)
Pharmacological Characterization of Memoquin, a Multi-Target Compound for the Treatment of Alzheimer's Disease (2013) (74)
Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development (2018) (74)
Acetylcholinesterase noncovalent inhibitors based on a polyamine backbone for potential use against Alzheimer's disease. (1998) (72)
Multitarget-directed drug design strategy: a novel molecule designed to block epidermal growth factor receptor (EGFR) and to exert proapoptotic effects. (2006) (72)
Structure-based prediction of methyl chemical shifts in proteins (2011) (71)
CASD-NMR: critical assessment of automated structure determination by NMR (2009) (71)
Extensive SAR and computational studies of 3-{4-[(benzylmethylamino)methyl]phenyl}-6,7-dimethoxy-2H-2-chromenone (AP2238) derivatives. (2007) (70)
Synthesis of a small library of 2-phenoxy-1,4-naphthoquinone and 2-phenoxy-1,4-anthraquinone derivatives bearing anti-trypanosomal and anti-leishmanial activity. (2008) (70)
Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times. (2016) (69)
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation (2020) (69)
Mechanistic insight into ligand binding to G-quadruplex DNA (2014) (68)
Identification and characterization of carprofen as a multitarget fatty acid amide hydrolase/cyclooxygenase inhibitor. (2012) (68)
BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease. (2017) (67)
Imidazolylmethylbenzophenones as highly potent aromatase inhibitors. (2007) (67)
Prediction of local structural stabilities of proteins from their amino acid sequences. (2007) (65)
Weak temperature dependence of the free energy surface and folding pathways of structured peptides (2002) (63)
Acetylcholinesterase inhibitors: synthesis and structure-activity relationships of omega-[N-methyl-N-(3-alkylcarbamoyloxyphenyl)- methyl]aminoalkoxyheteroaryl derivatives. (1998) (63)
Toward a rational design of multitarget-directed antioxidants: merging memoquin and lipoic acid molecular frameworks. (2009) (62)
Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside. (2018) (62)
Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. (2005) (62)
Replica-Averaged Metadynamics. (2013) (61)
Predicting the reactivity of nitrile-carrying compounds with cysteine: a combined computational and experimental study. (2014) (61)
Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations. (2012) (61)
Synthesis and screening for antiacetylcholinesterase activity of (1-benzyl-4-oxopiperidin-3-ylidene)methylindoles and -pyrroles related to donepezil. (2001) (60)
A Catalytic Mechanism for Cysteine N-Terminal Nucleophile Hydrolases, as Revealed by Free Energy Simulations (2012) (60)
A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase. (2004) (59)
Exploring complex protein-ligand recognition mechanisms with coarse metadynamics. (2009) (58)
Structure determination of protein-protein complexes using NMR chemical shifts: case of an endonuclease colicin-immunity protein complex. (2008) (57)
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins (2015) (56)
Acetylcholinesterase inhibitors: SAR and kinetic studies on omega-[N-methyl-N-(3-alkylcarbamoyloxyphenyl)methyl]aminoalkoxyaryl derivatives. (2001) (56)
Bifunctional catalysis by natural cinchona alkaloids: a mechanism explained. (2009) (54)
Recent advances in dynamic docking for drug discovery (2017) (53)
Influence of the Ion Coordination Number on Cation Exchange Reactions with Copper Telluride Nanocrystals (2016) (53)
Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 4. Further investigation on the inner spacer. (2008) (52)
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics (2018) (51)
A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs (2006) (51)
Modeling hERG and its Interactions with Drugs: Recent Advances in Light of Current Potassium Channel Simulations (2008) (51)
Enzymatic GTP hydrolysis: insights from an ab initio molecular dynamics study. (2002) (50)
A structural model of agonist binding to the α3β4 neuronal nicotinic receptor (2003) (50)
Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme. (2009) (49)
Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase. (2013) (49)
Protein-ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling. (2017) (48)
Galantamine potentiates the neuroprotective effect of memantine against NMDA-induced excitotoxicity (2013) (48)
Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. (2016) (48)
A binding site for nonsteroidal anti-inflammatory drugs in fatty acid amide hydrolase. (2013) (48)
3,4-Dihydro-1,3,5-triazin-2(1H)-ones as the First Dual BACE-1/GSK-3β Fragment Hits against Alzheimer's Disease. (2015) (47)
Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase. (2007) (45)
Toward the Development of Dual‐Targeted Glyceraldehyde‐3‐phosphate Dehydrogenase/Trypanothione Reductase Inhibitors against Trypanosoma brucei and Trypanosoma cruzi (2014) (44)
New insight into the mechanism of action of the temporin antimicrobial peptides. (2010) (43)
Benzophenone-based derivatives: a novel series of potent and selective dual inhibitors of acetylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. (2011) (43)
Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases. (2010) (43)
Exploring the chemical space of G-quadruplex binders: discovery of a novel chemotype targeting the human telomeric sequence. (2013) (43)
Assessment of the use of NMR chemical shifts as replica-averaged structural restraints in molecular dynamics simulations to characterize the dynamics of proteins. (2013) (43)
Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies (2008) (42)
Determination of protein structures in the solid state from NMR chemical shifts. (2008) (42)
MYD88 somatic mutations in MALT lymphomas (2012) (42)
Analysis of the distributed computing approach applied to the folding of a small β peptide (2003) (41)
Synthesis and structure-activity relationship (SAR) of 2-methyl-4-oxo-3-oxetanylcarbamic acid esters, a class of potent N-acylethanolamine acid amidase (NAAA) inhibitors. (2013) (41)
AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets (2006) (39)
Kinetic and thermochemical study of the antioxidant activity of sulfur-containing analogues of vitamin E. (2007) (39)
Structure-based selectivity optimization of piperidine-pteridine derivatives as potent Leishmania pteridine reductase inhibitors. (2012) (39)
An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes. (2019) (39)
Prazosin-related compounds. Effect of transforming the piperazinylquinazoline moiety into an aminomethyltetrahydroacridine system on the affinity for alpha1-adrenoreceptors. (2003) (39)
Stereoselective binding of 2,3-substituted 3-hydroxypropionic acids on an immobilised human serum albumin chiral stationary phase: stereochemical characterisation and quantitative structure-retention relationship study. (2000) (39)
DDR1 role in fibrosis and its pharmacological targeting. (2019) (39)
Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas. (2011) (38)
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery (2018) (38)
Probabilistic Determination of Native State Ensembles of Proteins. (2014) (38)
2-Phenoxy-1,4-naphthoquinones: From a Multitarget Antitrypanosomal to a Potential Antitumor Profile. (2015) (37)
Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism (2017) (37)
Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme. (2017) (37)
Low molecular weight, non-peptidic agonists of TrkA receptor with NGF-mimetic activity (2012) (37)
Fast protein folding on downhill energy landscape (2003) (36)
Pharmacological Inhibition of the Ubiquitin Ligase RNF5 Rescues F508del-CFTR in Cystic Fibrosis Airway Epithelia. (2018) (36)
A comparative QSAR analysis of acetylcholinesterase inhibitors currently studied for the treatment of Alzheimer's disease. (1997) (36)
Computational insights into function and inhibition of fatty acid amide hydrolase. (2015) (35)
ALMOST: An all atom molecular simulation toolkit for protein structure determination (2014) (35)
Organism complexity anti‐correlates with proteomic β‐aggregation propensity (2005) (35)
Design, synthesis, and evaluation of benzophenone derivatives as novel acetylcholinesterase inhibitors. (2009) (35)
Parallel synthesis, evaluation, and preliminary structure-activity relationship of 2,5-diamino-1,4-benzoquinones as a novel class of bivalent anti-prion compound. (2010) (34)
Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach. (2018) (34)
Linking CoMFA and protein homology models of enzyme-inhibitor interactions: an application to non-steroidal aromatase inhibitors. (2000) (34)
Computational design and discovery of "minimally structured" hERG blockers. (2012) (34)
Polyamine conjugation of curcumin analogues toward the discovery of mitochondria-directed neuroprotective agents. (2010) (33)
Privileged structure-guided synthesis of quinazoline derivatives as inhibitors of trypanothione reductase. (2009) (33)
Docking Ligands on Protein Surfaces: The Case Study of Prion Protein. (2009) (33)
Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations. (2011) (32)
Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson–Boltzmann surface area approach (2008) (32)
Structure-Based Predictions of Activity Cliffs (2015) (32)
Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion. (2015) (31)
Three‐dimensional model of the cyclin‐dependent kinase 1 (CDK1): Ab initio active site parameters for molecular dynamics studies of CDKS (2001) (31)
Kernel-Based, Partial Least Squares Quantitative Structure-Retention Relationship Model for UPLC Retention Time Prediction: A Useful Tool for Metabolite Identification. (2016) (31)
Density functional studies on the Nazarov reaction involving cyclic systems. (2006) (30)
The ETS Inhibitors YK-4-279 and TK-216 Are Novel Antilymphoma Agents (2019) (30)
Synthesis, Structure–Activity, and Structure–Stability Relationships of 2‐Substituted‐N‐(4‐oxo‐3‐oxetanyl) N‐Acylethanolamine Acid Amidase (NAAA) Inhibitors (2014) (30)
Complementary medicinal chemistry-driven strategies toward new antitrypanosomal and antileishmanial lead drug candidates. (2010) (30)
Geometry, energetics, and dynamics of hydrogen bonds in proteins: structural information derived from NMR scalar couplings. (2006) (29)
The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2A Receptor Subtype. (2017) (29)
Determination of the individual roles of the linker residues in the interdomain motions of calmodulin using NMR chemical shifts. (2014) (29)
Quasi-Static Resonances in the Visible Spectrum from All-Dielectric Intermediate Band Semiconductor Nanocrystals. (2017) (29)
From AChE to BACE1 inhibitors: The role of the amine on the indanone scaffold. (2015) (29)
Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI). (2013) (28)
Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets (2015) (28)
Comparative molecular field analysis of non-steroidal aromatase inhibitors: an extended model for two different structural classes. (1998) (27)
Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 2. Role of the substituents on the phenyl ring and nitrogen atoms of caproctamine. (2003) (27)
In Vivo Characterization of ARN14140, a Memantine/Galantamine-Based Multi-Target Compound for Alzheimer’s Disease (2016) (26)
Using side-chain aromatic proton chemical shifts for a quantitative analysis of protein structures. (2011) (26)
Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. (2019) (26)
GSK-3β, FYN, and DYRK1A: Master Regulators in Neurodegenerative Pathways (2021) (25)
Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings. (2015) (25)
Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design (2012) (25)
Synergistic effects of galantamine and memantine in attenuating scopolamine-induced amnesia in mice. (2012) (25)
Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells. (2019) (25)
A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation. (2012) (24)
Folding of small proteins by Monte Carlo simulations with chemical shift restraints without the use of molecular fragment replacement or structural homology. (2009) (24)
Synthesis of monomeric derivatives to probe memoquin's bivalent interactions. (2011) (24)
Structure, Thermodynamics, and Kinetics of Plinabulin Binding to two Tubulin Isotypes (2019) (24)
Structure–Activity Relationships and Binding Mode in the Human Acetylcholinesterase Active Site of Pseudo‐Irreversible Inhibitors Related to Xanthostigmine (2009) (24)
Density functional study of the enzymatic reaction catalyzed by a cyclin-dependent kinase. (2003) (24)
Multitarget Strategy to Address Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and Computational Studies of Coumarin‐Based Derivatives (2016) (23)
Synthetic Lethality in Pancreatic Cancer: Discovery of a New RAD51-BRCA2 Small Molecule Disruptor That Inhibits Homologous Recombination and Synergizes with Olaparib (2020) (23)
Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis. (2013) (23)
In silico antitarget screening. (2004) (23)
Chalcone-based carbamates for Alzheimer's disease treatment. (2017) (23)
Low molecular weight, non-peptidic agonists of TrkA receptor with NGF-mimetic activity (2012) (23)
Synthesis, biological activity, and three-dimensional quantitative structure-activity relationship model for a series of benzo[c]quinolizin-3-ones, nonsteroidal inhibitors of human steroid 5α-reductase 1 (2004) (23)
Predicting reactivity and stereoselectivity in the Nazarov reaction: a combined computational and experimental study. (2008) (22)
Pyramid-Shaped Wurtzite CdSe Nanocrystals with Inverted Polarity. (2015) (22)
Ion Conduction through the hERG Potassium Channel (2012) (22)
Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations (2014) (22)
Theoretical insights into the mechanism of carbon monoxide (CO) release from CO-releasing molecules. (2012) (22)
Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel. (2016) (22)
Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations (2009) (22)
Heterocyclic inhibitors of AChE acylation and peripheral sites. (2005) (22)
A conformational ensemble derived using NMR methyl chemical shifts reveals a mechanical clamping transition that gates the binding of the HU protein to DNA. (2014) (22)
Applying a multitarget rational drug design strategy: the first set of modulators with potent and balanced activity toward dopamine D3 receptor and fatty acid amide hydrolase. (2014) (21)
Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors. (2017) (21)
Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods (2016) (21)
Comparison of sequence-based and structure-based energy functions for the reversible folding of a peptide. (2005) (21)
Design, Synthesis, Structure-Activity Relationship Studies, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling of a Series of O-Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide Hydrolase. (2017) (21)
Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling. (2015) (21)
Fluorinated benzophenone derivatives: balanced multipotent agents for Alzheimer's disease. (2014) (21)
Comprehensive Analysis of Binding Sites in Tubulin (2021) (20)
Determination of the dissociation constants (pKa) of basic acetylcholinesterase inhibitors by reversed-phase liquid chromatography. (2002) (20)
Crassiflorone derivatives that inhibit Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH) and Trypanosoma cruzi trypanothione reductase (TcTR) and display trypanocidal activity. (2017) (20)
Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods (2011) (19)
Protein Tunnels: The Case of Urease Accessory Proteins. (2017) (19)
Role of phosphorylated Thr160 for the activation of the CDK2/Cyclin A complex (2005) (19)
Mechanical Features of Plasmodium falciparum Acyl Carrier Protein in the Delivery of Substrates (2008) (19)
Mapping Cholesterol Interaction Sites on Serotonin Transporter through Coarse-Grained Molecular Dynamics (2016) (19)
Cyclin-dependent kinases: bridging their structure and function through computations. (2011) (19)
Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors (2018) (19)
Controlled iontophoretic delivery in vitro and in vivo of ARN14140 - a multi-target compound for Alzheimer's disease. (2019) (18)
WB 4101-related compounds. 2. Role of the ethylene chain separating amine and phenoxy units on the affinity for alpha(1)-adrenoreceptor subtypes and 5-HT(1A) receptors. (1999) (18)
Novel 1,3-dipropyl-8-(3-benzimidazol-2-yl-methoxy-1-methylpyrazol-5-yl)xanthines as potent and selective A₂B adenosine receptor antagonists. (2012) (18)
SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design (2011) (18)
Synthetic Lethality through the Lens of Medicinal Chemistry (2020) (18)
Machine learning analyses of antibody somatic mutations predict immunoglobulin light chain toxicity (2021) (17)
Mechanistic insights into Pin1 peptidyl‐prolyl cis‐trans isomerization from umbrella sampling simulations (2014) (17)
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations. (2017) (17)
Structure-Based Virtual Screening Allows the Identification of Efficient Modulators of E-Cadherin-Mediated Cell–Cell Adhesion (2019) (17)
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations. (2016) (17)
Dioxygen, an unexpected carbonic anhydrase ligand (2018) (16)
Development and Application of a Virtual Screening Protocol for the Identification of Multitarget Fragments (2016) (16)
Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. (2017) (16)
Multitarget drug design strategy in Alzheimer's disease: focus on cholinergic transmission and amyloid-β aggregation. (2017) (16)
Characterization of the Conformational Fluctuations in the Josephin Domain of Ataxin-3 (2014) (16)
In Situ Dynamic Nanostructuring of the Cu-Ti Catalyst-Support System Promotes Hydrogen Evolution under Alkaline Conditions. (2018) (16)
How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs (2020) (16)
An Automated Docking Protocol for hERG Channel Blockers (2013) (16)
Organism complexity anti-correlates with proteomic beta-aggregation propensity. (2005) (16)
HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase. (2016) (16)
Erratum: Low molecular weight, non-peptidic agonists of TrkA receptor with NGF-mimetic activity (Cell Death and Disease (2012) 3 (e339) Doi: 10.1038/cddis.2012.80) (2012) (16)
Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis. (2016) (15)
Imidazo[2,1 -b]thiazolylmethylene- and indolylmethylene-2-indolinones: a new class of cyclin-dependent kinase inhibitors. Design, synthesis, and CDK1/cyclin B inhibition. (2000) (15)
Looking for selectivity among cytochrome P450s inhibitors. (2002) (15)
The Dynamic Basis for Signal Propagation in Human Pin1-WW. (2016) (15)
Using chemical shifts to determine structural changes in proteins upon complex formation. (2011) (14)
From nonsteroidal aromatase inhibitors to multifunctional drug candidates: classic and innovative strategies for the treatment of breast cancer. (2008) (14)
Insights into Ligand–Protein Binding from Local Mechanical Response (2011) (14)
A Triazolotriazine‐Based Dual GSK‐3β/CK‐1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition (2019) (14)
Altered adenylyl cyclase responsiveness subsequent to point mutations of Asp 128 in the third transmembrane domain of the δ-opioid receptor (1999) (14)
Target-Related Applications of First Principles Quantum Chemical Methods in Drug Design (2006) (14)
Multiscale Simulations of a Two-Pore Potassium Channel. (2016) (14)
Synthesis, biological evaluation, and 3D QSAR study of 2-methyl-4-oxo-3-oxetanylcarbamic acid esters as N-acylethanolamine acid amidase (NAAA) inhibitors. (2014) (14)
Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening (2013) (13)
A theoretical investigation of the (0001) covellite surfaces. (2014) (13)
Combining task- and data parallelism to speed up protein folding on a desktop grid platform (2003) (13)
Acetylcholinesterase inhibitors in the context of therapeutic strategies to combat Alzheimer’s disease (2002) (13)
Opportunities and Challenges for Machine Learning in Rare Diseases (2021) (13)
Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning. (2019) (13)
Molecular basis for covalent inhibition of glyceraldehyde‐3‐phosphate dehydrogenase by a 2‐phenoxy‐1,4‐naphthoquinone small molecule (2017) (13)
The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge (2008) (13)
Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE‐1 Inhibitors (2011) (13)
Hybrid Lipoic Acid Derivatives to Attack Prion Disease on Multiple Fronts (2011) (12)
STAT1 and Its Crucial Role in the Control of Viral Infections (2022) (12)
Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury. (2018) (12)
Compounds targeting OSBPL7 increase ABCA1-dependent cholesterol efflux preserving kidney function in two models of kidney disease (2021) (12)
Antiproliferative Agents That Interfere with the Cell Cycle at the G1→S Transition: Further Development and Characterization of a Small Library of Stilbene‐Derived Compounds (2008) (12)
In silico modelling--pharmacophores and hERG channel models. (2005) (11)
Performance characterization of a molecular dynamics code on PC clusters: is there any easy parallelism in CHARMM? (2002) (11)
Archaeal MBF1 binds to 30S and 70S ribosomes via its helix-turn-helix domain. (2014) (11)
Chapter 11:Enhanced Sampling Methods in Drug Design (2012) (11)
Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space. (2014) (11)
Insights into the coiled-coil organization of the Hendra virus phosphoprotein from combined biochemical and SAXS studies. (2015) (11)
Discovery of Multitarget Agents Active as Broad-Spectrum Antivirals and Correctors of Cystic Fibrosis Transmembrane Conductance Regulator for Associated Pulmonary Diseases. (2017) (11)
Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics (2015) (10)
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy (2021) (10)
Identification of aggregation-prone elements by using interaction-energy matrices. (2008) (10)
How Genetics Might Explain the Unusual Link Between Malaria and COVID-19 (2021) (10)
Molecular modeling studies on CNG channel from bovine retinal rod: A structural model of the cyclic nucleotide‐binding domain (2003) (9)
Stereoselective binding of 2-(4-biphenylyl)-3-substituted-3-hydroxypropionic acids on an immobilised human serum albumin chiral stationary phase. (2002) (9)
How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational study (2018) (9)
Computational methods in the discovery and design of BACE-1 inhibitors. (2012) (9)
Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex. (2019) (9)
A structural model of agonist binding to the alpha3beta4 neuronal nicotinic receptor. (2003) (9)
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data (2017) (9)
Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex (2019) (9)
EZH2-induced lysine K362 methylation enhances TMPRSS2-ERG oncogenic activity in prostate cancer (2021) (8)
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations (2018) (8)
Common Mechanistic Features among Metallo-β-lactamases (2009) (8)
Protein structure validation using side-chain chemical shifts. (2012) (8)
Design, synthesis and biological evaluation of ambenonium derivatives as AChE inhibitors. (2003) (8)
In Silico Deconstruction of ATP-Competitive Inhibitors of Glycogen Synthase Kinase-3β (2012) (8)
A Molecular Dynamics Study of Reovirus Attachment Protein σ1 Reveals Conformational Changes in σ1 Structure (2004) (8)
Spathial: an R package for the evolutionary analysis of biological data (2020) (7)
Implementation and characterization of protein folding on a desktop computational grid. Is CHARMM a suitable candidate for the United Devices MetaProcessor? (2003) (7)
On the Stability of Feature Selection in Multiomics Data (2021) (7)
Application of conformational clustering in protein-ligand docking. (2012) (7)
Analysis of the performance of the CHESHIRE and YAPP methods at CASD-NMR round 3 (2015) (6)
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery (2018) (6)
Multi‐Target‐Direct Ligands to Combat Neurodegenerative Diseases (2008) (6)
Modeling lipid raft domains containing a mono-unsaturated phosphatidylethanolamine species (2015) (6)
Zinc(ii)-mediated diastereoselective Passerini reactions of biocatalytically desymmetrised renewable inputs (2020) (6)
Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign. (2020) (6)
Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action (2022) (6)
Structural and Energetic Effects of A 2A Adenosine Receptor Mutations on Agonist and Antagonist Binding (2014) (6)
Determination of the Individual Roles of the Linker Residues in the Inter-Domain Motions of Calmodulin using NMR Chemical Shifts (2014) (5)
Expert recommendation from the Swiss Amyloidosis Network (SAN) for systemic AL-amyloidosis. (2020) (5)
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery (2021) (5)
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study (2020) (5)
Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. (2022) (5)
QSAR and Pharmacophores for Drugs Involved in hERG Blockage (2008) (5)
Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. (2018) (5)
Multitargeted Drugs for Treatment of Alzheimer's Disease (2012) (5)
Pharmacological Comparative Characterization of REL-1017 (Esmethadone-HCl) and Other NMDAR Channel Blockers in Human Heterodimeric N-Methyl-D-Aspartate Receptors (2022) (5)
Systematic development of peptide inhibitors targeting the CXCL12/HMGB1 interaction (2019) (5)
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach (2021) (4)
Monolithic stationary phase coupled with coulometric detection: development of an ion-pair HPLC method for the analysis of quinone-bearing compounds. (2007) (4)
Glomerular Macrophages in Human Auto- and Allo-Immune Nephritis (2021) (4)
Lactate dehydrogenase inhibition affects homologous recombination repair independently of cell metabolic asset; implications for anticancer treatment. (2020) (4)
The ETS Inhibitors Yk-4-279 and TK-216 Interfere with Spib and Synergize with Lenalidomide in Diffuse Large B Cell Lymphoma of the Activated B Cell-like Type (ABC DLBCL) (2017) (4)
Erratum: “Molecular dynamics simulations with replica-averaged structural restraints generate structural ensembles according to the maximum entropy principle” [J. Chem. Phys. 138, 094112 (2013)] (2013) (4)
Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17-42) amyloid fibrils. (2020) (4)
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome (2021) (4)
Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts (2018) (4)
Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives (2022) (4)
Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic Evaluation (2020) (4)
Aryl and heteroaryl N-[4-[4-(2,3-substituted-phenyl)piperazine-1-yl]alkyl]carbamates with improved physico-chemical properties as dual modulators of dopamine D3 receptor and fatty acid amide hydrolase (2016) (4)
Quantification of Entropy-Loss in Replica-Averaged Modeling. (2015) (4)
Searching for New Microbiome-Targeted Therapeutics through a Drug Repurposing Approach. (2021) (3)
Computational Methods in Multitarget Drug Discovery (2017) (3)
Synthesis and antagonistic activity at muscarinic receptor subtypes of some derivatives of diphenidol. (2003) (3)
Publisher Correction: Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer (2018) (3)
Molecular bases of PDE4D inhibition by GEBR-library compounds for cognitive amelioration in Alzheimer’s disease (2018) (3)
Probabilistic Pocket Druggability Prediction via One-Class Learning (2022) (3)
A molecular dynamics study of reovirus attachment protein sigma1 reveals conformational changes in sigma1 structure. (2004) (3)
ARN25068, a versatile starting point towards triple GSK-3β/FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. (2021) (2)
Endoplasmic Reticulum and Lysosomal Quality Control of Four Nonsense Mutants of Iduronate 2-Sulfatase Linked to Hunter's Syndrome. (2020) (2)
Molecular snapshots of drug release from tubulin over eleven orders of magnitude in time (2022) (2)
[4-[[N-(3-chlorophenyl)carbamoyl]oxy]-2-butynyl]-trimethylammonium (McN-A-343)-related compounds. Effect of the butynyl chain inclusion into an aromatic unit on the potency for muscarinic receptors. (2000) (2)
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint (2021) (2)
S4-04-04 Memoquin, a novel multifunctional compound for Alzheimer’s disease: An up-date on preclinical studies (2006) (2)
An Innovative Protocol for Comparing Protein Binding Sites via Atomic Grid Maps (2011) (2)
Computational Drug Design: A Guide for Computational and Medicinal Chemists. By D. C. Young. (2010) (1)
COVID-19 Repurposed Therapeutics Targeting the Viral Protease and Spike-protein:ACE2 Interface using MD-based Pharmacophore and Consensus Virtual Screening (2020) (1)
Computational Identification of a Putative Allosteric Binding Pocket in TMPRSS2 (2021) (1)
Protein conformational plasticity: The "off-on" switching movement in CDK5 (2007) (1)
Identification of RAD51–BRCA2 Inhibitors Using N-Acylhydrazone-Based Dynamic Combinatorial Chemistry (2022) (1)
A binding site for non-steroidal anti-inflammatory drugs in FAAH (2013) (1)
Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes: An Experimental and Computational Study (2015) (1)
Identification of Novel GSK-3β Hits Using Competitive Biophysical Assays (2022) (1)
An Ab Initio Local Principal Path Algorithm (2021) (1)
Analogues of the dual acetylcholinesterase inhibitor AP2238: synthesis and SAR (2004) (1)
Density‐functional Theory Applications in Computational Medicinal Chemistry (2005) (1)
Enhanced Molecular Dynamics Simulations of Intrinsically Disordered Proteins. (2020) (1)
Fast and Memory-Efficient Import Vector Domain Description (2020) (1)
Simple Learning with a Teacher via Biased Regularized Least Squares (2018) (1)
Preparation of 2,5-bis-diamine-[1,4]benzoquinone derivatives for the treatment of Alzheimer's disease and a process for their preparation and intermediates thereof. (2009) (1)
Synthesis and Antagonistic Activity at Muscarinic Receptor Subtypes of Some Derivatives of Diphenidol (2004) (1)
Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography (2023) (1)
The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination (2022) (1)
Trypanothione reductase inhibitors as lead candidates to treat trypanosomatid diseases: recent advances and outlooks (2006) (1)
A Molecular Dynamics Study of Reovirus Attachment Protein s 1 Reveals Conformational Changes in s 1 Structure (2004) (1)
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations (2009) (1)
P1-339 Memoquin: a new therapeutic poly-agent for Alzheimer's disease (2004) (0)
Memoquin: a new compound to attack Alzheimer's disease drug discovery (2004) (0)
Native Structure of the Fyn SH3 A39V/N53P/V55L (2012) (0)
Molecular Simulations to Unravel the Allosteric Interplay between the SH2 Domain and A-loop Plasticity in Protein Kinases (2017) (0)
RAD51 nuclear recruitment and inhibition towards innovative strategies against pancreatic cancer (2021) (0)
Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments (2011) (0)
Focused Design of Novel Cyclic Peptides Endowed with GABARAP-Inhibiting Activity (2022) (0)
Aromatase Inhibitors: Comparison between a CoMFA Model and the Enzyme Active Site (2000) (0)
COMPUTATIONAL INVESTIGATION ON SUBSTRATE UPTAKE AND RELEASE IN A GLUTAMATE TRANSPORTER (2012) (0)
Dopamine D3 receptor ligands: a patent review (2014–2020) (2022) (0)
Abstract LB-201: ERG lysine methylation promotes prostate cancer progression in ERG transgenic mice (2018) (0)
1 Multi-Target Dopamine D 3 Receptor Modulators : Actionable Knowledge for Drug Design from Molecular Dynamics and Machine Learning (2019) (0)
Combining galantamine and memantine in dual-target new chemical entities for the treatment of Alzheimer’s disease (2012) (0)
Chemical shift structure of COLICIN E9 DNASE domain with its cognate immunity protein IM9 (2008) (0)
Inside Cover: Development and Application of a Virtual Screening Protocol for the Identification of Multitarget Fragments (ChemMedChem 12/2016) (2016) (0)
PREPARATION AND STEREOCHEMICAL CHARACTERIZATION OF ENANTIOMERIC HOMOISOFLAVONES ACTIVE AS AROMATASE INHIBITORS (2004) (0)
Analysis of the performance of the CHESHIRE and YAPP methods at CASD-NMR round 3 (2015) (0)
Front Cover: Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic Evaluation (ChemMedChem 11/2020) (2020) (0)
THE FIRST‐IN‐CLASS ETS INHIBITOR TK‐216 INTERFERES WITH ETS TRANSCRIPTION FACTORS AND SYNERGIZE WITH LENALIDOMIDE IN LYMPHOMA (2019) (0)
Memoquin: an up-date on preclinical studies (2005) (0)
Machine learning predicts immunoglobulin light chain toxicity through somatic mutations (2019) (0)
Molecular Simulations Integrated with Experiments Unravel the Key Factors of Lipid Selection in Fatty Acid Amide Hydrolase and Suggest A General Mechanism of Lipid-Processing in the Parent Enzymes (2016) (0)
Molecular dynamics and mutagenesis studies indicate structural flexibility as a key factor for substrate specificity in FAAH catalysis (2014) (0)
Comparative Modeling of the Cytochrome P450 Aromatase (2004) (0)
Hydrolysis of anandamide in FAAH shows that nitrogen inversion is key to efficient enzyme-assisted amide bond cleavage (2014) (0)
Conformational plasticity of kinases: molecular dynamics simulation of the conformational changes in the activation loop and the PSSARLE helix of Cdk5 (2006) (0)
Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and FLAP. JOURNAL OF CHEMICAL INFORMATION AND MODELLING (0)
Rational design of multitarget-directed antioxidants: merging memoquin and lipocrine molecular frameworks (2010) (0)
Memoquine derivatives as potent inhibitors of AChE-induced amyloid-beta aggregation (2007) (0)
Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes (2018) (0)
Evolutionary Analysis [R package spathial version 0.1.2] (2020) (0)
Title Synergistic Effects of Galantamine and Memantine in Attenuating Scopolamine-Induced Amnesia in Mice Permalink (2012) (0)
Calmodulin complexed with calmodulin-binding peptide from smooth muscle myosin light chain kinase (2008) (0)
Organocatalytic Asymmetric Addition of 1,3-Dicarbonyl Compounds to Maleimides (2006) (0)
Computational approaches to the study of dual-site and peripheral site binding ache inhibitors. (2005) (0)
Natural Cinchona Alkaloids as Organocatalytic Asymmetric Conjugate Addition of 1,3-Dicarbonyl Compoundsto Maleimides (2006) (0)
Novel Insights into RAD52’s Structure, Function, and Druggability for Synthetic Lethality and Innovative Anticancer Therapies (2023) (0)
Fatty acid amide hydrolase (FAAH) substrate specificity understood via molecular dynamics (2013) (0)
Synthesis, biological activity, and three-dimensional quantitative structure-activity relationship model for a series of benzo[c]quinolizin-3-ones, nonsteroidal inhibitors of human steroid 5alpha-reductase 1. (2004) (0)
QM and QM/MM studies of the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase (CDKs) (2004) (0)
Quinone-bearing polyamines are AChE inhibitors endowed with multifunctional properties (2007) (0)
Corrigendum: Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations (2016) (0)
Mechanical Features of Plasmodium falciparum Acyl Carrier Protein in the Delivery of Substrates. (2009) (0)
Dynamics of catalytic metals during DNA cleavage in type II topoisomerase (2013) (0)
1 Dynamic Synaptotagmin-1-SNARE Complex Binding Mode in Solution (2015) (0)
New potent inhibitors of cytochrome P450 aromatase (2007) (0)
Metformin antiproliferative activity is exclusively mediated by the membrane functional expression of the Chloride Intracellular Channel 1 in glioblastoma stem cells (2022) (0)

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Andrea Cavalli is affiliated with the following schools:

Università della Svizzera italiana
University of Milan
ETH Zurich
Stanford University
University of Bologna
University of Cambridge

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