Holger Gohlke

Holger Gohlke's AcademicInfluence.com Rankings

Holger Gohlke

Computer Science

#6713

World Rank

#7073

Historical Rank

Database

#3797

World Rank

#3951

Historical Rank

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Computer Science

Holger Gohlke's Degrees

PhD Computer Science University of Potsdam
Masters Computer Science University of Potsdam
Bachelors Computer Science University of Potsdam

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Holger Gohlke'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

The Amber biomolecular simulation programs (2005) (7188)
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations. (2012) (2274)
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. (2003) (964)
Knowledge-based scoring function to predict protein-ligand interactions. (2000) (904)
Converging free energy estimates: MM‐PB(GB)SA studies on the protein–protein complex Ras–Raf (2004) (725)
Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method (2012) (708)
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. (2002) (554)
Assessing scoring functions for protein-ligand interactions. (2004) (429)
A toolkit and benchmark study for FRET-restrained high-precision structural modeling (2012) (377)
DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. (2005) (316)
Target flexibility: an emerging consideration in drug discovery and design. (2008) (232)
Statistical potentials and scoring functions applied to protein-ligand binding. (2001) (169)
Targeting protein-protein interactions with small molecules: challenges and perspectives for computational binding epitope detection and ligand finding. (2006) (154)
A natural coarse graining for simulating large biomolecular motion. (2006) (141)
DrugScorePPI webserver: fast and accurate in silico alanine scanning for scoring protein–protein interactions (2010) (141)
Histone deacetylase (HDAC) inhibitors with a novel connecting unit linker region reveal a selectivity profile for HDAC4 and HDAC5 with improved activity against chemoresistant cancer cells. (2013) (139)
Protein rigidity and thermophilic adaptation (2011) (134)
Quantitative FRET studies and integrative modeling unravel the structure and dynamics of biomolecular systems. (2016) (123)
Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context. (2014) (121)
DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein. (2002) (113)
Change in protein flexibility upon complex formation: Analysis of Ras‐Raf using molecular dynamics and a molecular framework approach (2004) (112)
Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein-Protein Interface (2012) (112)
Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors (2002) (112)
Structure-based computational analysis of protein binding sites for function and druggability prediction. (2012) (104)
Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials. (2003) (100)
DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA-Ligand Interactions (2007) (95)
Multiscale modeling of macromolecular conformational changes combining concepts from rigidity and elastic network theory (2006) (90)
Sequencing of FIC1, BSEP and MDR3 in a large cohort of patients with cholestasis revealed a high number of different genetic variants. (2017) (89)
Molecular recognition of RNA: challenges for modelling interactions and plasticity (2009) (88)
A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas aestusnigri – Structural and Functional Insights (2020) (84)
Docking into knowledge-based potential fields: a comparative evaluation of DrugScore. (2002) (83)
Predicting binding modes, binding affinities and ‘hot spots’ for protein-ligand complexes using a knowledge-based scoring function (2000) (80)
FEW: A workflow tool for free energy calculations of ligand binding (2013) (80)
CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function (2013) (77)
Platelets contribute to amyloid-β aggregation in cerebral vessels through integrin αIIbβ3–induced outside-in signaling and clusterin release (2016) (76)
NMSim Web Server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins (2012) (74)
Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function (2013) (73)
Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding. (2009) (73)
On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability (2018) (73)
α5β1‐integrins are sensors for tauroursodeoxycholic acid in hepatocytes (2013) (71)
PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building (2019) (63)
A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically Relevant Conformational Transitions in Proteins (2011) (61)
Structural Rigidity and Protein Thermostability in Variants of Lipase A from Bacillus subtilis (2015) (56)
Modulating protein-protein interactions: from structural determinants of binding to druggability prediction to application. (2012) (54)
Structure of Aquifex aeolicus Argonaute Highlights Conformational Flexibility of the PAZ Domain as a Potential Regulator of RNA-induced Silencing Complex Function* (2007) (54)
Resolving dynamics and function of transient states in single enzyme molecules (2018) (51)
Trading off stability against activity in extremophilic aldolases (2016) (50)
Effects of novel HDAC inhibitors on urothelial carcinoma cells (2018) (49)
Synthesis and nicotinic binding studies on enantiopure diazine analogues of the novel (2-chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165. (2002) (49)
Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response. (2018) (47)
Analyzing the flexibility of RNA structures by constraint counting. (2008) (46)
Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins (2011) (46)
Thermostabilizing mutations preferentially occur at structural weak spots with a high mutation ratio. (2012) (44)
Global and local indices for characterizing biomolecular flexibility and rigidity (2013) (44)
Application of Rigidity Theory to the Thermostabilization of Lipase A from Bacillus subtilis (2016) (43)
Double-strand DNA end-binding and sliding of the toroidal CRISPR-associated protein Csn2 (2013) (42)
Molecular dynamics simulations and structure-guided mutagenesis provide insight into the architecture of the catalytic core of the ectoine hydroxylase. (2014) (42)
Dimer-tetramer transition controls RUNX1/ETO leukemogenic activity. (2010) (42)
Structural basis of lantibiotic recognition by the nisin resistance protein from Streptococcus agalactiae (2016) (41)
Large‐scale comparison of protein essential dynamics from molecular dynamics simulations and coarse‐grained normal mode analyses (2010) (40)
Systematic analysis of ATG13 domain requirements for autophagy induction (2018) (37)
Amber 2015, University of California, San Francisco (2015) (36)
Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines. (2017) (36)
3D QSAR Analyses-Guided Rational Design of Novel Ligands for the (α4)2(β2)3 Nicotinic Acetylcholine Receptor (2003) (36)
Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations (2017) (35)
Converging a Knowledge-Based Scoring Function: DrugScore2018 (2018) (33)
MMPBSA . py : An E ffi cient Program for End-State Free Energy Calculations (2012) (33)
Elastic Potential Grids: Accurate and Efficient Representation of Intermolecular Interactions for Fully Flexible Docking (2009) (33)
Rational design and diversity-oriented synthesis of peptoid-based selective HDAC6 inhibitors. (2016) (32)
Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations (2009) (32)
Aromatic N versus aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogs (2010) (32)
C-terminal modulators of heat shock protein of 90 kDa (HSP90): State of development and modes of action. (2019) (31)
Automated and optimally FRET-assisted structural modeling (2019) (31)
Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration (2019) (31)
How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein-Protein Interfaces? (2012) (31)
Starting structure dependence of NMR order parameters derived from MD simulations: implications for judging force-field quality. (2008) (31)
Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5 (2021) (30)
Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers (2019) (30)
Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies (2016) (30)
Rigidity theory for biomolecules: concepts, software, and applications (2017) (29)
Arg149 is involved in switching the low affinity, open state of the binding protein AfProX into its high affinity, closed state. (2011) (29)
Determinants of the Unexpected Stability of RNA Fluorobenzene Self Pairs (2008) (29)
Constraint counting on RNA structures: linking flexibility and function. (2009) (29)
Partially inserted nascent chain unzips the lateral gate of the Sec translocon (2019) (28)
HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations (2010) (27)
Resolving Hot Spots in the C-Terminal Dimerization Domain that Determine the Stability of the Molecular Chaperone Hsp90 (2014) (27)
Synthesis, Biological Evaluation and Molecular Modeling of Substituted Indeno[1,2-b]indoles as Inhibitors of Human Protein Kinase CK2 (2015) (26)
Protein Flexibility and Mobility in Structure-Based Drug Design (2007) (26)
Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion (2013) (26)
Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups. (2017) (25)
Interaction of Ochratoxin A and Its Thermal Degradation Product 2′R-Ochratoxin A with Human Serum Albumin (2018) (25)
Mutational mapping of the transmembrane binding site of the G-protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists. (2015) (25)
TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks. (2020) (25)
Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling (2021) (24)
TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment. (2018) (24)
Improving binding mode predictions by docking into protein-specifically adapted potential fields. (2005) (23)
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations (2016) (23)
The crystal structure of the CRISPR-associated protein Csn2 from Streptococcus agalactiae. (2012) (23)
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM (2016) (22)
Target Flexibility in RNA-Ligand Docking Modeled by Elastic Potential Grids. (2011) (22)
Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1 (2018) (22)
Structural assemblies of the di- and oligomeric G-protein coupled receptor TGR5 in live cells: an MFIS-FRET and integrative modelling study (2016) (22)
Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins (2020) (21)
Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery. (2017) (21)
From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia (2013) (21)
Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors (2016) (21)
Efficient and robust analysis of biomacromolecular flexibility using ensembles of network topologies based on fuzzy noncovalent constraints. (2013) (19)
A Membrane-proximal, C-terminal α-Helix Is Required for Plasma Membrane Localization and Function of the G Protein-coupled Receptor (GPCR) TGR5* (2013) (19)
Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design. (2019) (19)
Calcium-Promoted Interaction between the C2-Domain Protein EHB1 and Metal Transporter IRT1 Inhibits Arabidopsis Iron Acquisition. (2019) (19)
Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPase (2012) (19)
DrugScorePPI Knowledge-Based Potentials Used as Scoring and Objective Function in Protein-Protein Docking (2014) (19)
Time-resolved structural analysis of an RNA-cleaving DNA catalyst (2021) (18)
Activation of Integrins by Urea in Perfused Rat Liver* (2010) (18)
Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain (2019) (18)
Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM-PBSA calculations. (2015) (18)
Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators. (2016) (17)
EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay (2017) (17)
Synthesis of peptoid-based class I selective histone deacetylase inhibitors with chemosensitizing properties. (2019) (17)
Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance‐dependent dielectric model (2012) (17)
Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis. (2017) (16)
Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis (2017) (16)
Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules. (2017) (16)
Determinants of the species selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit (2013) (15)
Design and biological testing of peptidic dimerization inhibitors of human Hsp90 that target the C-terminal domain. (2016) (15)
On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation (2018) (15)
Relevance of N-terminal residues for amyloid-β binding to platelet integrin αIIbβ3, integrin outside-in signaling and amyloid-β fibril formation. (2018) (15)
FK506 Resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 Involves Mutations in the Transmembrane Domains and Extracellular Loops (2018) (15)
Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view (2019) (15)
Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase (2017) (15)
Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5 (2019) (15)
Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins (2014) (14)
Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1-42). (2020) (14)
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions (2007) (14)
Resolving the Negative Potential Side (n-side) Water-accessible Proton Pathway of F-type ATP Synthase by Molecular Dynamics Simulations* (2012) (14)
Structure of the Response Regulator NsrR from Streptococcus agalactiae, Which Is Involved in Lantibiotic Resistance (2016) (13)
DrugScore PPI webserver: fast and accurate in silico alanine scanning for scoring protein–protein interactions (2010) (13)
Chalcone-based Selective Inhibitors of a C4 Plant Key Enzyme as Novel Potential Herbicides (2016) (13)
Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation (2021) (13)
Transport of Peptidomimetic Thrombin Inhibitors with a 3-Amidino-Phenylalanine Structure: Permeability and Efflux Mechanism in Monolayers of a Human Intestinal Cell Line (Caco-2) (2001) (13)
TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction (2021) (12)
Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization (2017) (12)
Modular Solid-Phase Synthesis of Teroxazoles as a Class of α-Helix Mimetics (2012) (12)
VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability (2015) (12)
Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ(2) Values. (2016) (12)
α-Aminoxy Oligopeptides: Synthesis, Secondary Structure, and Cytotoxicity of a New Class of Anticancer Foldamers. (2016) (11)
Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation (2020) (11)
Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics. (2019) (11)
Calcium-Promoted Interaction between the C2-Domain Protein EHB1 and Metal Transporter IRT1 Inhibits Arabidopsis Iron Acquisition1 (2019) (11)
Exploiting the Link between Protein Rigidity and Thermostability for Data‐Driven Protein Engineering (2008) (11)
In vitro and mouse in vivo characterization of the potent free fatty acid 1 receptor agonist TUG-469 (2013) (11)
Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A (2020) (11)
Protein-Ligand Interactions: GOHLKE:PROTEIN-LIGAND INT O-BK (2012) (11)
Design, Synthesis, and Biological Evaluation of Simplified Side Chain Hybrids of the Potent Actin Binding Polyketides Rhizopodin and Bistramide (2015) (10)
Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects (2021) (10)
Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day (2019) (10)
Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts (2019) (10)
Surprising Non-Additivity of Methyl-Groups in Drug-Kinase Interaction. (2019) (10)
AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools. (2020) (10)
Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation (2020) (10)
Understanding Receptor‐Ligand Interactions as a Prerequisite for—Virtual Screening (2000) (9)
The tetrahydroxanthone-dimer phomoxanthone A is a strong inducer of apoptosis in cisplatin-resistant solid cancer cells. (2019) (9)
Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization (2019) (9)
40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug (2021) (9)
Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function. (2019) (9)
The Membrane‐Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A (2019) (8)
Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation (2018) (8)
Identification of a conserved interface of HIV-1 and FIV Vifs with Cullin 5 (2017) (8)
JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility (2019) (8)
On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase (2017) (8)
Predicting transmembrane helix pair configurations with knowledge‐based distance‐dependent pair potentials (2008) (8)
Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways (2021) (7)
Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif (2019) (7)
Converging a knowledge-based scoring function: DrugScore (2018) (7)
Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity. (2021) (7)
Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway (2021) (7)
Human RAD52 – a novel player in DNA repair in cancer and immunodeficiency (2017) (7)
Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch (2017) (7)
Force field dependence of riboswitch dynamics. (2015) (7)
Conformations and lipophilicity profiles of some cyclic β-(1→3)- and β-(1→6)-linked oligogalactofuranosides (1999) (7)
Promiscuous esterases counterintuitively are less flexible than specific ones (2020) (7)
Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1. (2020) (7)
Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit (2015) (7)
Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae (2020) (6)
The human platelet antigen-1b (Pro33) variant of αIIbβ3 allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state (2018) (6)
Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4. (2021) (6)
Xanthone, benzophenone and bianthrone derivatives from the hypersaline lake-derived fungus Aspergillus wentii. (2019) (6)
Critical assessment of structure-based approaches to improve protein resistance in aqueous ionic liquids by enzyme-wide saturation mutagenesis (2021) (6)
Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells (2020) (6)
Redesigning Aldolase Stereoselectivity by Homologous Grafting (2016) (6)
Substrate access mechanism in a novel membrane-bound phospholipase A of Pseudomonas aeruginosa concordant with specificity and regioselectivity (2021) (6)
Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication (2019) (6)
α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds. (2017) (6)
DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR (2010) (5)
Identification of a Conserved Interface of Human Immunodeficiency Virus Type 1 and Feline Immunodeficiency Virus Vifs with Cullin 5 (2017) (5)
Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration. (2020) (5)
Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis (2020) (5)
Can constraint network analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase (2020) (5)
Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity. (2019) (5)
Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations (2019) (5)
The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora (2020) (5)
Rational design and diversity-oriented synthesis of peptoid-based selective HDAC 6 inhibitors † (2016) (5)
BILIARY DISEASE a 5 b 1-Integrins Are Sensors for Tauroursodeoxycholic Acid in Hepatocytes (2013) (5)
A phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly. (2022) (5)
Flexibility analysis of biomacromolecules with application to computer-aided drug design. (2012) (4)
Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day. (2019) (4)
Statics of Biomacromolecules (2011) (4)
Multi-scale modelling of macromolecular conformational changes (2009) (4)
The many facets of bile acids in the physiology and pathophysiology of the human liver (2021) (4)
Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors (2012) (4)
A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family (2021) (4)
Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae. (2019) (4)
Chapter 13:Computational Strategies and Challenges for Targeting Protein–Protein Interactions with Small Molecules (2012) (4)
Thermodynamic profile of mutual subunit control in a heteromeric receptor (2021) (4)
Design, synthesis, and conformational analysis of trispyrimidonamides as α-helix mimetics. (2014) (4)
Towards Restoring Catalytic Activity of Glutamine Synthetase With a Clinically Relevant Mutation (2015) (4)
TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks. (2021) (3)
Foamy Viruses, Bet, and APOBEC3 Restriction (2021) (3)
Advances in molecular dynamics simulations and free-energy calculations relevant for drug design (2013) (3)
Development of a Biosensor Platform for Phenolic Compounds Using a Transition Ligand Strategy. (2021) (3)
3D QSAR analyses-guided rational design of novel ligands for the (alpha4)2(beta2)3 nicotinic acetylcholine receptor. (2003) (3)
Cell Type-Dependent Escape of Capsid Inhibitors by Simian Immunodeficiency Virus SIVcpz (2020) (3)
Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels. (2021) (3)
Constraint Network Analysis : Exploiting the Link Between Protein Rigidity and Thermostability (2008) (3)
Predicting protein-protein interactions with DrugScorePPI: fully-flexible docking, scoring, and in silico alanine-scanning (2011) (3)
Structural, mechanistic, and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa (2022) (3)
TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning. (2021) (3)
Constraint counting on RNA and ribosomal structures: linking flexibility and function (2011) (3)
Protein engineering for feedback resistance in 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase (2022) (3)
Novel intracellular phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly (2021) (3)
Bile Acids and TGR5 (Gpbar1) Signaling (2020) (2)
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site. (2017) (2)
Integrative dynamic structural biology unveils conformers essential for the oligomerization of a large GTPase (2020) (2)
Development of a First-in-Class Small-Molecule Inhibitor of the C-Terminal Hsp90 Dimerization (2021) (2)
Novel Recurrent Germline JAK2 G571S Variant in Childhood Acute B-Lymphoblastic Leukemia: A Double Hit One Pathway Scenario (2018) (2)
Frontispiece: α‐Aminoxy Oligopeptides: Synthesis, Secondary Structure, and Cytotoxicity of a New Class of Anticancer Foldamers (2016) (2)
Synthesis and Properties of Fluorinated Nucleobases in DNA and RNA (2013) (2)
Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1 (2020) (2)
F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism (2021) (2)
Posttranslational modification of the NADP-malic enzyme involved in C 4 photosynthesis 2 fine-tunes the enzymatic activity during the day 3 (2019) (2)
Unsaturated fatty acids augment protein transport via the SecA:SecYEG translocon (2021) (2)
Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly(N-vinylcaprolactam) in Aqueous Solution (2020) (2)
Glutamine synthetase mutations that cause glutamine deficiency: mechanistic insights from molecular dynamics simulations (2014) (2)
MULTI-SCALE MODELING OF (2009) (2)
Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cells mitochondria and evolved via association of differentially adapted subunits (2021) (2)
Evidence for a bacterial Lands cycle phospholipase A: Structural and mechanistic insights into membrane phospholipid remodeling (2021) (1)
N6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels (2019) (1)
From Hansch‐Fujita Analysis to AFMoC: A Road to Structure‐Based QSAR (2012) (1)
Abstract 9050: Drug-Drug Interactions Between Aspirin and NSAIDs are Predicted by Kinetics of Cyclooxygenase-1 Inhibition (2012) (1)
D QSAR Analyses-Guided Rational Design of Novel Ligands for the ( r 4 ) 2 ( â 2 ) 3 Nicotinic Acetylcholine Receptor (1)
Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design (2000) (1)
Pathways of inter- and intrasubunit allosteric signaling in the C-linker disk and cyclic nucleotide-binding domain of HCN2 channels (2020) (1)
Mapping the helix arrangement of the reconstituted ETR1 ethylene receptor transmembrane domain by EPR spectroscopy (2022) (1)
Analyzing Protein Rigidity for Understanding and Improving Thermal Adaptation (2011) (1)
Towards targeting protein-protein interfaces with small molecules (2011) (1)
Opposing Subunits Interact to Stabilize the Closed State in HCN2 Channels (2019) (1)
Uncoupling the cAMP Binding Domain from the Channel Gate in HCN2 Channels (2019) (1)
Structural features of FAP174, a MYCBP-1 orthologue from Chlamydomonas reinhardtii, revealed by computational and experimental analyses (2017) (1)
High-precision FRET analysis of the G-protein coupled receptor TGR5 in live cells (2014) (1)
1 Automated and optimally FRET-assisted structural modeling (2019) (1)
Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma (2022) (1)
Molecular Geometries of Furanoid ß(1→3)- and ß(1→6)-Linked Cyclogalactins (1998) (1)
High Precision FRET Analysis of the G-Protein Coupled Receptor TGR5 in Live Cells (2014) (1)
Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum (2022) (1)
Fluorophore‐Labeled Cyclic Nucleotides as Potent Agonists of Cyclic Nucleotide‐Regulated Ion Channels (2020) (1)
Pyrazolidine‐3,5‐dione‐based inhibitors of phosphoenolpyruvate carboxylase as a new class of potential C4 plant herbicides (2017) (1)
α5β1 integrins act as sensors for tauroursodeoxycholic acid in hepatocytes (2013) (1)
Liver cell hydration and integrin signaling (2021) (1)
Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts (2022) (1)
Molecular Modeling and Simulations of DNA and RNA: DNAzyme as a Model System. (2022) (1)
Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides. (2022) (1)
The first archaeal PET-degrading enzyme belongs to the feruloyl-esterase family (2022) (1)
Protein–Ligand Interactions (2018) (1)
TopEnzyme: a framework and database for structural coverage of the functional enzyme space (2022) (1)
Influence of Sequence Variation on RNA 3WJ Helical Orientation Studied by High-Precision FRET (2020) (0)
Enzymatic C3-Methylation of Indoles Using Methyltransferase PsmD─Crystal Structure, Catalytic Mechanism, and Preparative Applications (2022) (0)
Book Review: Handbook of Chemoinformatics—From Data to Knowledge. Edited by Johann Gasteiger. (2004) (0)
XXV International Bile Acid Meeting : Bile Acids in Health and Disease 2018 (2018) (0)
1093 ACTIVATION OF INTEGRINS BY UREA IN PERFUSED RAT LIVER (2011) (0)
High-Precision FRET to Analyze the Architecture and Heterogeneity of RNA Junctions (2013) (0)
Integrative Molecular Modelling of Biomolecules Guided by FRET Experiments (2018) (0)
Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1 (2022) (0)
Determining the molecular consequences of clinically relevant glutamine synthetase mutations (2015) (0)
How Tertiary Interactions Between the L2 and L3 Loops Affect the Dynamics of the Distant Ligand Binding Site in the Guanine Sensing Riboswitch (2014) (0)
Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping (2022) (0)
Resolution of Maximum Entropy Method-Derived Posterior Conformational Ensembles of a Flexible System Probed by FRET and Molecular Dynamics Simulations. (2023) (0)
Accurate Determination of the RNA Junctions via Single-Molecule High-Precision FRET Measurements (2016) (0)
Solution structure of lipase binding domain LID1 of foldase from Pseudomonas aeruginosa (2018) (0)
Running title : Force field dependence of riboswitch dynamics Force field dependence of riboswitch dynamics (2015) (0)
On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation (2018) (0)
Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors (2016) (0)
Corrigendum: Trading off stability against activity in extremophilic aldolases (2016) (0)
On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase (2017) (0)
Mutasynthesis of new Cannabinoid-Derivatives as Potential Drug Candidates (2019) (0)
The architecture of the 10‐23 DNAzyme and its implications for DNA‐mediated catalysis (2022) (0)
Accurate Distance and Structure Determination of Three Different RNA Three-Way Junctions via High Precision FRET (2013) (0)
Experimental validation of the predicted TGR5 binding mode model (2015) (0)
TGR5 (GPBAR1) in the Liver (2020) (0)
A novel binding site in the nicotinic acetylcholine receptor for MB327 can explain its allosteric modulation relevant for organophosphorus-poisoning treatment. (2023) (0)
Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels (2020) (0)
Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation (2018) (0)
LISTER: Semi-automatic metadata extraction from annotated experiment documentation in eLabFTW (2023) (0)
Single MHC‐I Expression Promotes Virus‐Induced Liver Immunopathology (2022) (0)
Simulating Thioﬂavin T and Congo Red Binding to the Fibril Structure of Amyloid- β (1-42) (2019) (0)
Corrigendum to: Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day. (2021) (0)
Supplementary Information (2021) (0)
Visualizing Structures, Dynamics and Function of Enzymes (2014) (0)
Conformational Fluctuations as an Intrinsic Mechanism of Action of Lipase Foldase Studied by the High-Precision FRET Toolkit and MD Simulations (2015) (0)
Mapping Motions and Structure to a State Necessary for Oligomerization of a Large GTPase: A Joint SAXS, NSE, EPR and FRET Study (2016) (0)
Conformational Entropy of the RNA Phosphate-Sugar Backbone (2014) (0)
α5β1 integrins in hepatocytes act as receptors for bile acids with a (nor)ursodeoxycholane scaffold (2014) (0)
Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cell mitochondria and evolved via association of differentially adapted subunits. (2021) (0)
High-Precision FRET Reveals Sequence Dependent Structures of RNA Three-Way Junctions (2019) (0)
Erratum: "AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools" [J. Chem. Phys. 152, 221103 (2020)]. (2021) (0)
Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels (2023) (0)
Structure and Function of Redox-Sensitive Superfolder Green Fluorescent Protein Variant (2022) (0)
Vasor: Accurate prediction of variant effects for amino acid substitutions in MDR3 (2022) (0)
The secondary structure of the TGR5 membrane-proximal C-terminus determines plasma membrane localization and responsiveness towards extracellular ligands (2014) (0)
Tailoring Acetaldehyde Dependent Aldolases for Organic Synthesis (2013) (0)
Transient Pocket Identification and Evaluation of their Role for Allostery (2018) (0)
Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins (2020) (0)
A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family (2021) (0)
Vasor: Accurate prediction of variant effects for amino acid substitutions in multidrug resistance protein 3 (2022) (0)
In vitro and in silico characterization of a novel NR1H4/FXR mutation causing Progressive Familial Intrahepatic Cholestasis Type 5 (2022) (0)
Protein Structure Determination by High-Precision FRET and Molecular Modeling (2017) (0)
FRET, SAXS and Molecular Simulations Resolve the Solution Structures of Three Coexisting Conformers of Flexible RNA Four-Way Junction (2017) (0)
P1266 A MEMBRANE-PROXIMAL C-TERMINAL a-HELIX IS REQUIRED FOR GPCR TRAFFICKING TO THE CELL SURFACE (2014) (0)
Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects (2021) (0)
Structure of Aquifex aeolicus Argonuate (2007) (0)
Diagnostic workup of suspected hereditary cholestasis in adults: a case report (2023) (0)
Foreword. (2020) (0)
The human platelet antigen-1 b ( Pro 33 ) variant of IIb 3 allosterically shifts the dynamic conformational (2018) (0)
Resolving dynamics and function of transient states in single enzyme molecules (2020) (0)
Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation (2022) (0)
Binding Free Energy Calculations and Molecular Dynamics Studies on Complexes of Viral Proteases with their Ligands Inaugural (2013) (0)
Protein Flexibility in In Silico Screening (2010) (0)
Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Aβ(1–42) Amyloid Fibrils (2023) (0)
Design and synthesis of novel Y-shaped barbituric acid derivatives as PPAR g activators (2015) (0)
Effect of AU Substitutions at the Stem on the Stability of Kissing Loop Complexes (2013) (0)
Effects of novel HDAC inhibitors on urothelial carcinoma cells (2018) (0)
Molecular Mechanisms Underlying Medium-Chain Length Free Fatty Acid-regulated Activity of the Phospholipase PlaF from P. aeruginosa (2023) (0)
Predicting Protein-protein Interactions with DrugScorePPI : Docking , Scoring , and in silico Alanine-scanning (2011) (0)
Supporting a novel plant protection technology by molecular dynamics simulations (2020) (0)
α5β1 Integrins are Receptors for Bile Acids with a (Nor-)Ursodeoxycholane Scaffold (2015) (0)
Structure and properties of the selectivity filter of homo- and hetero- tetrameres of plant ionotropic glutamate receptors: a modelling approach (2022) (0)
The Role of Cytoskeletal S-Nitrosation in Red Blood Cell Deformability (2016) (0)
Therapeutic Targeting of HSP90 in AML and ALL (2018) (0)
Structure and dynamics of lipase specific foldase from Pseudomonas aeruginosa (2015) (0)
Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions (2022) (0)
Met/Val129 polymorphism of the full-length human prion protein dictates distinct pathways of amyloid formation (2022) (0)
Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts (2019) (0)
Polaro-graphic and photometric estimation of tocopherono-lactone in aqueous solution using thin-layer chromato-graphy. (1965) (0)
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors (2012) (0)
Unravelling the Di- and Oligomerisation Interfaces of the G-Protein Coupled Bile Acid Receptor TGR5 via Integrative Modelling (2018) (0)
Toolkit for Multi-Conformation Biomolecular Structure Determination by High-Precision FRET and Molecular Simulations (2015) (0)
Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1 (2018) (0)
Determining RNA Flexibility by Graph Theory : Ribosomal Exit Tunnel as a Case Study (2008) (0)
Integrative Dynamic Structural Biology with Fluorescence Spectroscopy (2019) (0)
RNA Junctions Structure and Distance Determination via Accurate Single-Molecule High-Precision FRET Measurements (2015) (0)
Binding Mode Prediction and Validation of Bile Acid and Neurosteroid Agonists of TGR5 (2015) (0)
[Polarographic and photometric determination of tocopheronolactone in aqueous solution following the use of thin-layer chromatography]. (1965) (0)
Time-resolved structural analysis of an RNA-cleaving DNA catalyst (2021) (0)
Rational design yields molecular insights on leaf binding of the anchor peptide Macaque Histatin (2022) (0)
A proximal α-helix of the TGR5 C-Terminus is essential for receptor plasma membrane localization (2014) (0)
Topology of Large RNA Junctions Explored by High-Precision FRET (2014) (0)
Molecular modeling of saccharides, 22. Conformations and lipophilicity profiles of some cyclic ß-(1->6)-linked oligogalactofuranosides (1999) (0)
FRET-Assisted Protein Structure Postdiction of CASP13 Targets (2020) (0)
Enzyme adaptation to habitat thermal legacy shapes the thermal plasticity of marine microbiomes (2023) (0)
A MademoiseLLE domain binding platform links the key RNA transporter to endosomes (2021) (0)
Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain (2019) (0)
Conformational Fluctuations as an Intrinsic Mechanism of Action: The Lipase-Specific Foldase of Pseudomonas Aeruginosa Studied by Hybrid Fluorescence Spectroscopy and MD Simulations (2017) (0)
FAP 174 , a MYCBP-1 orthologue from Chlamydomonas reinhardtii , revealed by computational and experimental analyses † (2017) (0)
Quantitative Characterization of the Conformational Dynamics of the Unbound Lipase-specific Foldase Lif by MD Simulations and Fluorescence Spectroscopy (2018) (0)
Fatty acids and phospholipids as Regulators of Pseudomonas aeruginosa phospholipase PlaF function (2018) (0)

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What Schools Are Affiliated With Holger Gohlke?

Holger Gohlke is affiliated with the following schools:

University of Potsdam
University of Marburg
Heinrich Heine University Düsseldorf

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