Aatto Laaksonen
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Computer Science
Aatto Laaksonen's Degrees
- PhD Computer Science University of Helsinki
- Masters Computer Science University of Helsinki
- Bachelors Computer Science University of Helsinki
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(Suggest an Edit or Addition)Aatto Laaksonen's Published Works
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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
- M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures (2000) (324)
- Visualization of solvation structures in liquid mixtures. (1997) (304)
- Sorbents for CO(2) capture from flue gas--aspects from materials and theoretical chemistry. (2010) (216)
- The peculiar effect of water on ionic liquids and deep eutectic solvents. (2018) (215)
- Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation (1996) (209)
- Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture (2001) (186)
- Three-Dimensional Structure in Water−Methanol Mixtures (1997) (166)
- Microstructural and Dynamical Heterogeneities in Ionic Liquids (2020) (162)
- Hydration of Li+ ion. An ab initio molecular dynamics simulation (2001) (154)
- NaKA sorbents with high CO(2)-over-N(2) selectivity and high capacity to adsorb CO(2). (2010) (135)
- Molecular dynamics simulation and NMR study of water-acetonitrile mixtures (1991) (132)
- Systematic coarse-graining of molecular models by the Newton inversion method. (2010) (132)
- On the competition between water, sodium ions, and spermine in binding to DNA: a molecular dynamics computer simulation study. (2002) (116)
- OSMOTIC AND ACTIVITY COEFFICIENTS FROM EFFECTIVE POTENTIALS FOR HYDRATED IONS (1997) (114)
- Molecular dynamics simulation of a nematic liquid crystal (1994) (93)
- On Coarse-Graining by the Inverse Monte Carlo Method: Dissipative Particle Dynamics Simulations Made to a Precise Tool in Soft Matter Modeling (2002) (89)
- Surface tension of water droplets: A molecular dynamics study of model and size dependencies (1997) (85)
- The electronic properties of water molecules in water clusters and liquid water (2000) (83)
- Effective potentials for ion-DNA interactions (1999) (78)
- A molecular dynamics simulation study of oriented DNA with polyamine and sodium counterions: diffusion and averaged binding of water and cations. (2003) (76)
- Computer Simulation Study of tert-Butyl Alcohol. 2. Structure in Aqueous Solution (2000) (76)
- Finite perturbation–configuration interaction calculations of nuclear spin–spin coupling constants. I. The first row hydrides and the hydrogen molecule (1979) (75)
- Temperature and Concentration Effects on Li+-Ion Hydration. A Molecular Dynamics Simulation Study (2003) (67)
- Salt-bridge dynamics control substrate-induced conformational change in the membrane transporter GlpT. (2008) (63)
- Free energy calculations for Lennard-Jones systems and water using the expanded ensemble method A Monte Carlo and molecular dynamics simulation study (1994) (58)
- Partial atomic charges and their impact on the free energy of solvation (2013) (56)
- Solubility of Organic Compounds in Water/Octanol Systems. A Expanded Ensemble Molecular Dynamics Simulation Study of log P Parameters (2001) (56)
- Computer Simulation Study of tert-Butyl Alcohol. 1. Structure in the Pure Liquid (2000) (55)
- Applicability of the Solomon-Bloembergen equation to the study of paramagnetic transition metal-water complexes. An ab initio SCF-MO study (1982) (55)
- Docking and homology modeling explain inhibition of the human vesicular glutamate transporters (2007) (54)
- Molecular dynamics simulation study of glycerol-water liquid mixtures. (2011) (53)
- Molecular dynamics and NMR study of methane-water systems (1991) (52)
- On the interactions of the receptor-binding domain of SARS-CoV-1 and SARS-CoV-2 spike proteins with monoclonal antibodies and the receptor ACE2 (2020) (52)
- On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water (1999) (50)
- Computer Simulations Studies of Solid–Liquid Phase Transitions in Solid Water Nano Particles (2008) (49)
- New Algorithms for Macromolecular Simulation (2006) (48)
- Atomistic insight into orthoborate-based ionic liquids: force field development and evaluation. (2014) (47)
- Investigation of Water Clusters Containing OH- and H3O+ Ions in Atmospheric Conditions. A Molecular Dynamics Simulation Study (2002) (46)
- A hybrid quantum mechanical force field molecular dynamics simulation of liquid methanol: Vibrational frequency shifts as a probe of the quantum mechanical/molecular mechanical coupling (1996) (45)
- Molecular dynamics simulation of liquid mixtures of acetonitrile and chloroform (1990) (44)
- Solvation free energies of methane and alkali halide ion pairs: An expanded ensemble molecular dynamics simulation study (1998) (44)
- Computer simulation package for liquids and solids with polar interactions: I. McMOLDYN/H2O: Aqueous systems (1986) (44)
- Molecular dynamics simulations of water clusters with ions at atmospheric conditions (2002) (43)
- Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt” (2012) (43)
- Molecular Dynamics Simulations of Ubiquinone inside a Lipid Bilayer (2001) (43)
- A TD-DFT study of the photochemistry of urocanic acid in biologically relevant ionic, rotameric, and protomeric forms. (2001) (43)
- Specific binding structures of dendrimers on lipid bilayer membranes. (2012) (41)
- Molecular motion and solvation of benzene in water, carbon tetrachloride, carbon disulfide and benzene: A combined molecular dynamics simulation and nuclear magnetic resonance study (1998) (40)
- Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development, Validation, and Simulations with a Coarse-Grained Model. (2014) (40)
- Finite perturbation MCSCF and CI calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds (1983) (40)
- Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials. (2013) (39)
- TOPOLOGICAL AND SPATIAL STRUCTURE IN THE LIQUID-WATER-ACETONITRILE MIXTURE (1998) (39)
- Influence of ionic liquid film thickness on ion pair distributions and orientations at graphene and vacuum interfaces. (2013) (38)
- Hydrogen Bonding versus π-π Stacking Interactions in Imidazolium-Oxalatoborate Ionic Liquid. (2017) (38)
- Determination of solvation free energies by adaptive expanded ensemble molecular dynamics. (2004) (37)
- The local structure in liquid methylamine and methylamine-water mixtures (2000) (36)
- Adsorption Properties of MFM-400 and MFM-401 with CO2 and Hydrocarbons: Selectivity Derived from Directed Supramolecular Interactions. (2016) (36)
- On the effect of low-energy electron induced DNA strand break in aqueous solution: a theoretical study indicating guanine as a weak link in DNA. (2008) (36)
- Determination of Free Energy from Chemical Potentials: Application of the Expanded Ensemble Method (1996) (36)
- Molecular dynamics simulation of double helix Z-DNA in solution (1989) (36)
- Local Structure and Work of Formation of Water Clusters Studied by Molecular Dynamics Simulations (1996) (35)
- Atomistic Insight into Tetraalkylphosphonium-Bis(oxalato)borate Ionic Liquid/Water Mixtures. I. Local Microscopic Structure. (2015) (35)
- Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces. (2014) (35)
- Effects of laser irradiation on the structure and optical properties of ZnO thin films (2010) (35)
- Surface properties of water clusters: a molecular dynamics study (1998) (34)
- Intermolecular dipole-dipole relaxation. A molecular dynamics simulation (1993) (34)
- Finite perturbation-configuration interaction calculations of nuclear spin-spin coupling constants for some monosubstituted methanes (1981) (34)
- A nonempirical SCF–MO study of the validity of the Solomon–Bloembergen equation for the hexa‐aquonickel (II) ion (1981) (34)
- A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method. (2014) (33)
- Molecular Dynamics Simulation of the α-d-Manp-(1 → 3)- β-d-Glcp-OMe Disaccharide in Water and Water/DMSO Solution (1999) (33)
- Molecular dynamics simulation study of oriented polyamine‐ and Na‐DNA: Sequence specific interactions and effects on DNA structure (2004) (32)
- An Absolute Chemical Shielding Scale for Tin from NMR Relaxation Studies and Molecular Dynamics Simulations (1995) (31)
- Solid-liquid phase transition in small water clusters: a molecular dynamics simulation study (2002) (31)
- Systematic hierarchical coarse-graining with the inverse Monte Carlo method. (2015) (30)
- A More Reliable Absolute Shielding Scale for Chlorine: Combined Experimental and Theoretical Approach (1999) (29)
- Determination of effective pair potentials from ab initio simulations: application to liquid water (2000) (29)
- Theoretical study of the human DNA repair protein HOGG1 activity. (2005) (29)
- Molecular dynamics simulation of single DNA stretching reveals a novel structure (2005) (29)
- Hierarchical multiscale modelling scheme from first principles to mesoscale (2009) (28)
- Heterogeneous dynamics of ionic liquids in confined films with varied film thickness. (2014) (28)
- Solvation structures of water in trihexyltetradecylphosphonium-orthoborate ionic liquids (2016) (27)
- On the Reduction of Molecular Degrees of Freedom in Computer Simulations (2004) (27)
- A molecular dynamics simulation study of polyamine– and sodium–DNA. Interplay between polyamine binding and DNA structure (2004) (27)
- Molecular Dynamics Simulation Study of Parallel Telomeric DNA Quadruplexes at Different Ionic Strengths: Evaluation of Water and Ion Models. (2016) (27)
- Coupled Hartree–Fock and finite perturbation–configuration interaction calculations of nuclear spin–spin coupling constants in the second‐row hydrides (1981) (26)
- Correlated/non-correlated ion dynamics of charge-neutral ion couples: the origin of ionicity in ionic liquids. (2017) (26)
- Extensive NMRD studies of Ni(II) salt solutions in water and water-glycerol mixtures. (2008) (26)
- Role of Ion Mobility in Molecular Sieving of CO2 over N2 with Zeolite NaKA (2013) (25)
- Ewald summation based on nonuniform fast Fourier transform (2006) (25)
- A theoretical spin relaxation and molecular dynamics simulation study of the Gd(H2O)9(3+) complex. (2009) (25)
- Interfacial Structures of Trihexyltetradecylphosphonium-bis(mandelato)borate Ionic Liquid Confined between Gold Electrodes. (2017) (24)
- Electrostatic Background of Chromatin Fiber Stretching (2004) (24)
- The effect of ions on solid–liquid phase transition in small water clusters. A molecular dynamics simulation study (2003) (24)
- Molecular dynamics simulation of oxygen diffusion in cubic yttria-stabilized zirconia : Effects of temperature and composition (2014) (24)
- Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations (1993) (23)
- K+ exchanged zeolite ZK-4 as a highly selective sorbent for CO2. (2014) (23)
- Atomistic Insight into Tetraalkylphosphonium Bis(oxalato)borate Ionic Liquid/Water Mixtures. 2. Volumetric and Dynamic Properties. (2016) (23)
- Understanding the thermal decomposition mechanism of a halogen-free chelated orthoborate-based ionic liquid: a combined computational and experimental study. (2016) (22)
- Influence of antifreeze proteins on the ice/water interface. (2015) (21)
- Free energy barriers for CO2 and N2 in zeolite NaKA: an ab initio molecular dynamics approach. (2014) (21)
- Characterizing key features in the formation of ice and gas hydrate systems (2019) (21)
- Molecular dynamics investigation of 23Na NMR relaxation in oligomeric DNA aqueous solution (2004) (21)
- Multiscale simulations of human telomeric G-quadruplex DNA. (2015) (21)
- A molecular dynamics study on pH response of protein adsorbed on peptide-modified polyvinyl alcohol hydrogel. (2014) (21)
- Carbon recycling – An immense resource and key to a smart climate engineering: A survey of technologies, cost and impurity impact (2020) (20)
- Molecular dynamics simulation of methanol clusters (1998) (20)
- Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical. (2007) (20)
- SELF-DIFFUSION AND ASSOCIATION OF LI+, CS+, AND H2O IN ORIENTED DNA FIBERS. AN NMR AND MD SIMULATION STUDY (1998) (20)
- Molecular interaction model for the C1B domain of protein kinase C-gamma in the complex with its activator phorbol-12-myristate-13-acetate in water solution and lipid bilayer. (2004) (19)
- Accurate theoretical modeling of NaCl (1986) (19)
- Finite perturbation configuration interaction calculations of nuclear spin-spin coupling constants: Vicinal proton-proton coupling in ethane (1980) (19)
- Induced ice melting by the snow flea antifreeze protein from molecular dynamics simulations. (2014) (18)
- Microstructures and dynamics of tetraalkylphosphonium chloride ionic liquids. (2017) (18)
- Carbonate “door” in the NaKA zeolite as the reason of higher CO2 uptake relative to N2 (2012) (18)
- Silver nitrate in aqueous solution and as molten salt: A molecular dynamics simulation and NMR relaxation study (1994) (18)
- Intermediate technologies towards low-carbon economy. The Greek zeolite CCS outlook into the EU commitments (2012) (18)
- Determination of the small amount of proteins interacting with TiO2 nanotubes by AFM-measurement. (2019) (18)
- Implementation of non-uniform FFT based Ewald summation in dissipative particle dynamics method (2013) (18)
- Parallelism in computational chemistry: Applications in quantum and statistical mechanics (1985) (17)
- Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns. (2010) (17)
- Combined Hartree–Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions (2000) (17)
- Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites (2011) (17)
- Hydroxyl radical – thymine adduct induced DNA damages (2008) (16)
- Molecular Dynamics Study of Aqueous Solution of Polyethylene Oxide: Critical Test of Force Field Models (2013) (16)
- Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids. (2018) (16)
- AFM Study of pH‐Dependent Adhesion of Single Protein to TiO2 Surface (2019) (15)
- The Treatment of Rotational Motion in Molecular Dynamics (1986) (15)
- Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid. (2015) (15)
- Rheology of phosphonium ionic liquids: a molecular dynamics and experimental study. (2018) (15)
- On the Modularity of the Intrinsic Flexibility of the µ Opioid Receptor: A Computational Study (2014) (15)
- A spin-unrestricted MC SCF calculation of nuclear spin-spin coupling constants in the HCN molecule (1983) (15)
- A molecular dynamics simulation of HCl: A study of the vibrational dephasing mechanism (1991) (14)
- Hybrid DFT‐MD simulations of geometry and hyperfine structure of the CCH radical in argon matrices at low temperatures (1996) (14)
- Molecular dynamics simulations of plastoquinone in solution (2001) (14)
- A coarse-grained simulation study of the structures, energetics, and dynamics of linear and circular DNA with its ions. (2015) (14)
- Glucose oxidase from Penicillium amagasakiense: Characterization of the transition state of its denaturation from molecular dynamics simulations (2014) (14)
- Hypericin, an intriguing internally heterogenous molecule, forms a covalent intramolecular hydrogen bond (2000) (13)
- Simple nonempirical calculations of the zero‐field splitting in transition metal systems: I. The Ni(II)–Water complexes (1990) (13)
- Electrochemically driven efficient enzymatic conversion of CO2 to formic acid with artificial cofactors (2021) (13)
- Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds (2001) (13)
- Physicochemical properties and structure of fluid at nano-/micro-interface: Progress in simulation and experimental study (2020) (13)
- Analysis of NMR J couplings in partially protected galactopyranosides. (2002) (13)
- Topological and spatial aspects of the hydration of solutes of extreme solvation entropy. (1999) (12)
- Ionic liquids for CO2 electrochemical reduction (2020) (12)
- Phosphodiester bond rupture in 5′ and 3′ cytosine monophosphate in aqueous environment and the effect of low-energy electron attachment: A Car–Parrinello QM/MM molecular dynamics study (2008) (12)
- Computer modeling of melting of ionized ice microcrystals (2003) (12)
- Base sequence specificity of counterion binding to DNA : what can MD simulations tell us? (2016) (12)
- Angularly Resolved Density Distributions–A Starting Point for Analysis of Liquid Structure (1998) (12)
- Molecular dynamics simulations of solid–liquid phase transition in small water aggregates (2006) (12)
- Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine4+ (2019) (11)
- Bead-Fourier path integral molecular dynamics. (2003) (11)
- Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide (2022) (11)
- Interaction of amines with electrodes modified by polymeric complexes of Ni with salen-type ligands (2016) (11)
- Non-Newtonian rheological properties of shearing nematic liquid crystal model systems based on the Gay-Berne potential. (2015) (11)
- Theoretical study of some gas, liquid and crystal properties of sodium chloride using ab initio potentials (1985) (11)
- Non-Uniform FFT and Its Applications in Particle Simulations (2014) (11)
- New Algorithms for Macromolecular Simulation (Lecture Notes in Computational Science and Engineering) (2006) (11)
- A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory. (1999) (11)
- Molecular dynamics simulations of α-d-manp-(1→3)-β-d-glcp-ome in methanol and in dimethyl sulfoxide solutions (2001) (11)
- Up State of the SARS-COV-2 Spike Homotrimer Favors an Increased Virulence for New Variants (2021) (11)
- A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution. (2013) (11)
- Reconstruction of pair interaction potentials from radial distribution functions (1999) (11)
- How to Detect Possible Pitfalls in ePC-SAFT Modeling. 2. Extension to Binary Mixtures of 96 Ionic Liquids with CO2, H2S, CO, O2, CH4, N2, and H2 (2020) (10)
- Adhesion of lactoferrin and bone morphogenetic protein-2 to a rutile surface: dependence on the surface hydrophobicity. (2014) (10)
- Spatial Structure in Molecular Liquids (1999) (10)
- Molecular dynamics simulation of a weakly interacting system, quinuclidine–benzene. II (1988) (10)
- Chapter 1 – Methods of incorporating quantum mechanical calculations into molecular dynamics simulations (1999) (10)
- Gas phase photoisomerization of urocanic acid - a theoretical study (2003) (10)
- Atomic charges in molecular mechanical force fields: a theoretical insight. (2001) (10)
- Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation. (2009) (10)
- Thermomechanical coupling, heat conduction and director rotation in cholesteric liquid crystals studied by molecular dynamics simulation. (2013) (10)
- How to detect possible pitfalls in ePC-SAFT modelling: Extension to ionic liquids (2020) (10)
- Carbon Nanodots from an In Silico Perspective (2022) (10)
- Director alignment relative to the temperature gradient in nematic liquid crystals studied by molecular dynamics simulation. (2014) (10)
- Molecular dynamics simulations of quadrupolar relaxation of 131Xe in carbon tetrachloride, acetonitrile, and methanol (1994) (10)
- Molecular Dynamics Simulation of Viscous Flow and Heat Conduction in Liquid Crystals (2011) (10)
- Intermolecular nuclear spin—spin coupling and scalar relaxation. A quantum-mechanical and statistical-mechanical study for the aqueous fluoride ion (1982) (9)
- A MODEL GLYCOSIDIC LINKAGE : AN AB INITIO GEOMETRY OPTIMIZATION STUDY OF 2-CYCLOHEXOXYTRETRAHYDROPYRAN (1995) (9)
- Excellent protein immobilization and stability on heterogeneous C-TiO2 hybrid nanostructure: A single protein AFM study. (2020) (9)
- Computer Simulation Study of a Water Film in a Narrow Unwetted Slit (2001) (9)
- Implementing Quantum Mechanics into Molecular Mechanics : Combined QM/MM Modeling Methods (2010) (9)
- A Parallel Quantum Mechanical MD Simulation (1998) (9)
- On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study. (2019) (9)
- A Data-Parallel Molecular Dynamics Method for Liquids with Coulombic Interactions (1995) (9)
- Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution. (1994) (9)
- Molecular insight into wetting behavior of deep eutectic solvent droplets on ionic substrates: A molecular dynamics study (2020) (9)
- The temperature dependence of the heat conductivity of a liquid crystal studied by molecular dynamics simulation (2010) (9)
- Internal motion of benzene. A molecular dynamics simulation study (1995) (9)
- Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol (2005) (9)
- First and Second Hydration Shell of Ni2+ Studied by Molecular Dynamics Simulations (2006) (9)
- Rotation Dynamics Do Not Determine the Unexpected Isotropy of Methyl Radical EPR Spectra. (2015) (9)
- Internal motion and the tunneling rates of CH+4 and CD+4 (1995) (8)
- Evaluation of the viscosities of a liquid crystal model system by shear flow simulation (2009) (8)
- The pressure tensor and local density profiles of computer-simulated water clusters (1993) (8)
- Molecular dynamics simulation study of associations in aqueous solutions of quinuclidine (1990) (8)
- The Up state of the SARS-COV-2 Spike homotrimer favors an increased virulence for new variants (2021) (8)
- Exploring the idea of self-guided dynamics (2001) (8)
- QUADRUPOLAR RELAXATION OF 21NE, 83KR, AND 131XE DISSOLVED IN ACETONITRILE.A MOLECULAR DYNAMICS STUDY (1997) (8)
- Developing Electrolyte Perturbed-Chain Statistical Associating Fluid Theory Density Functional Theory for CO2 Separation by Confined Ionic Liquids (2018) (8)
- Theoretical aspects of spin–spin couplings (1986) (8)
- Nonlinear effects in asymmetric amino acid catalysis by multiple interconnected stereoselective catalytic networks. (2010) (8)
- Data parallel large‐scale molecular dynamics for liquids (1993) (8)
- Preferential solvation of phenol in binary solvent mixtures. A molecular dynamics study. (2006) (8)
- Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variants (2022) (7)
- Hydrated Ionic Liquids Boost the Trace Detection Capacity of Proteins on TiO2 Support (2021) (7)
- Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one Derivatives with c-Myc G4-DNA (2021) (7)
- Calculations of 14N and 2H Nuclear Quadrupolar Coupling Constants for Liquid Ammonia (1995) (7)
- Hydrogen abstraction from deoxyribose by a neighboring 3'-uracil peroxyl radical. (2009) (7)
- Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations (2017) (7)
- 195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2- in Water-Methanol and Water-Dimethoxyethane Binary Mixtures. (2018) (6)
- CompChem and NMR Probing Ionic Liquids (2014) (6)
- Parallel Molecular Dynamics Simulations of Biomolecular Systems (1998) (6)
- Theoretical modeling of sodium chloride and related systems. I. The interaction energies (1984) (6)
- Efficient ab initio tight-binding-like method for electronic structure calculations (2006) (6)
- The heat conductivity of liquid crystal phases of a soft ellipsoid string-fluid evaluated by molecular dynamics simulation. (2011) (6)
- Acid-Catalyzed Hydrolysis of Oxetane. (1994) (6)
- Molecular dynamics computer simulation study of the solvation of quinuclidine in benzene (1987) (6)
- Hydration of cytidine, 2'-deoxycytidine and their phosphate salts in the aqueous solutions. A molecular dynamics computer simulation study. (1994) (6)
- Differences between Omicron SARS-CoV-2 RBD and other variants in their ability to interact with cell receptors and monoclonal antibodies (2022) (5)
- Excellent Trace Detection of Proteins on TiO2 Nanotube Substrates through Novel Topography Optimization (2020) (5)
- Deviations from the point-dipole approximation in the electron-nuclear dipole-dipole interaction: nonempirical calculations for complexes of bis-malonato-nickel(II) (1983) (5)
- AN APPROACH TO DATA PARALLEL MOLECULAR DYNAMICS FOR LIQUIDS (1993) (5)
- Twist viscosities and flow alignment of biaxial nematic liquid crystal phases of a soft ellipsoid-string fluid studied by molecular dynamics simulation. (2012) (5)
- Solvation and conformational dynamics of dicarboxylic suberic acid (1998) (5)
- Self-diffusion in the non-Newtonian regime of shearing liquid crystal model systems based on the Gay-Berne potential. (2016) (5)
- DNA strand break: Structural and electrostatic properties studied by molecular dynamics simulation (2006) (5)
- Theoretical Analysis of the Excited State Properties of Wybutine: A Natural Probe for Transfer RNA Dynamics (2004) (5)
- Novel Artificial Ionic Cofactors for Efficient Electro-Enzymatic Conversion of Co2 to Formic Acid (2022) (5)
- Temporal coarse graining of CO2 and N2 diffusion in zeolite NaKA: from the quantum scale to the macroscopic. (2015) (5)
- Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor (2016) (5)
- Thermomechanical coupling in coarse grained cholesteric liquid crystal model systems with pitches of realistic length. (2016) (4)
- Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE. (2021) (4)
- Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method (2015) (4)
- Chapter 8 – Combined MD simulation - NMR relaxation studies of molecular motion and intermolecular interactions (1999) (4)
- Conformational analysis of a 7,8-epoxycembranoid (1991) (4)
- Internal Structure and Dynamics of the Decamer D(ATGCAGTCAG) 2 In Li + -H 2 O Solution: A molecular Dynamics Simulation Study (2003) (4)
- Ionic Liquids (2019) (4)
- Re-examination of the NDDO approximation and introduction of a new model beyond it (2003) (4)
- Electrostatic features for the Receptor binding domain of SARS-COV-2 wildtype and its variants. Compass to the severity of the future variants with the charge-rule (2022) (4)
- Molecular dynamics simulation of planar elongational flow in a nematic liquid crystal based on the Gay-Berne potential. (2015) (4)
- Hydration structure and conformational dynamics of urocanic acid: a computer simulation study (2002) (4)
- Shear flow simulations of smectic liquid crystals based on the Gay-Berne fluid and the soft sphere string-fluid. (2018) (4)
- Calculations of solvation free energies by expanded ensemble method. (1996) (4)
- Coarse-grained simulations of ionic liquid materials: from monomeric ionic liquids to ionic liquid crystals and polymeric ionic liquids. (2021) (4)
- A molecular dynamics computer simulation study of nucleotide analogues. Comparison of the hydration pattern of dithymidine phosphate with those of the dithymidine methylphosphonate diastereomers. (1998) (4)
- Detailing molecular interactions of ionic liquids with charged SiO2 surfaces: A systematic AFM study (2022) (3)
- First and second hydration shell of Ni 2 + studied by molecular dynamics simulations (3)
- Theoretical Parameters of NMR Spectroscopy (1991) (3)
- Parallel aspects of quantum molecular dynamics simulations of liquids (2000) (3)
- Molecular Dynamics Simulation Study of Solid‐Liquid Phase Transition in Water Clusters. The Effect of Cluster Size (2008) (3)
- In silico study of PEI-PEG-squalene-dsDNA polyplex formation: the delicate role of the PEG length in the binding of PEI to DNA. (2021) (3)
- Solvating, manipulating, damaging, and repairing DNA in a computer† (2007) (3)
- M.DynaMix Studies of Solvation, Solubility and Permeability (2012) (3)
- Assembly of [Ni(Schiff)] Films on an Inert Surface: A Multiscale Computational Study (2021) (3)
- Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study (2021) (3)
- The Effect of Phenyl Substitutions on Microstructures and Dynamics of Tetraalkylphosphonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids. (2020) (2)
- Inverse Problems and Hierarchical Multiscale Modelling of Biological Matter (2021) (2)
- Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment (2021) (2)
- How Molecular Chiralities of Bis(mandelato)borate Anions Affect Their Binding Structures With Alkali Metal Ions and Microstructural Properties in Tetraalkylphosphonium Ionic Liquids (2020) (2)
- Detecting confined fluid behavior by SFA: Past, present, and future (2020) (2)
- Molecular dynamics simulations of conserved Hox protein hexapeptides II. Folded structures in water solution (2007) (2)
- Selective Separation of Highly Similar Proteins on Ionic Liquid-Loaded Mesoporous TiO2 (2022) (2)
- The ENUF method—Ewald summation based on nonuniform fast Fourier transform: Implementation, parallelization, and application (2020) (2)
- Feature vector clustering molecular pairs in computer simulations (2019) (2)
- Computer Simulation of Thin Water Films in Nonwettable Capillaries. The Laplace Pressure and Disjoining Pressure (2002) (2)
- Molecular Mechanistic Insights into the Ionic-Strength-Controlled Interfacial Behavior of Proteins on a TiO2 Surface. (2021) (2)
- Probing the supramolecular features via π–π interaction of a di-iminopyrene-di-benzo-18-crown-6-ether compound: experimental and theoretical study (2020) (2)
- Influence of mutations at the proximal histidine position on the Fe-O2 bond in hemoglobin from density functional theory. (2016) (2)
- Molecular dynamics simulations of conserved Hox protein hexapeptides. I. Folding behavior in water solution (2007) (2)
- Molecular dynamics simulations of alpha-D-Manp-(1-->3)-beta-D-Glcp-OMe in methanol and in dimethyl sulfoxide solutions. (2001) (2)
- Phosphonium-Based Ionic Liquid Significantly Enhances SERS of Cytochrome c on TiO2 Nanotube Arrays (2022) (2)
- Perceptualisation of molecular dynamics data (2000) (1)
- DNA-Polyamine Interactions: Insight from Molecular Dynamics Simulations on the Sequence-Specific Binding of Spermidine3+ (2021) (1)
- Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube (2020) (1)
- An Embarrassingly Parallel ab initio MD Method for Liquids (1998) (1)
- Critical Role of Carbonized Cellulose in the Evolution of Highly Porous Biocarbon: Seeing the Structural and Compositional Changes of Spent Mushroom Substrate by Deconvoluted Thermogravimetric Analysis (2020) (1)
- Microporous and Mesoporous Materials (2012) (1)
- Molecular dynamics simulations of fast conformational changes in double-helix DNA in solution (1993) (1)
- TRANS-STILBENE IN METHANOL SOLUTION. ON THE EFFECT OF FLEXIBLE ATOMIC CHARGES IN COMPUTER SIMULATIONS (1995) (1)
- Correction to a solvent-mediated coarse-grained model of DNA derived with the systematic newton inversion method. (2015) (1)
- Minimal Energy Dissipation Rate and Director Orientation Relative to External Dissipative Fields such as Temperature and Velocity Gradients in Nematic and Cholestric Liquid Crystals (2017) (1)
- A theoretical study of the photoisomerization of anionic urocanic acid (2004) (1)
- Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules (2006) (0)
- Molecular interactions of ionic liquids with SiO2 surfaces determined from colloid probe atomic force microscopy. (2022) (0)
- MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol (2022) (0)
- Foreword (2019) (0)
- Analysis of proton/fluoride spin-lattice NMR dispersion experiment of an ionic liquid, BMIM[PF6] by using molecular dynamics simulations and relaxation theory (2015) (0)
- Electrochemical CO2 reduction with ionic liquids: Reviewing and evaluating (2023) (0)
- A Highly Efficient Ab Initio Tight-Binding-Like Approximate Density-Functional Quantum Mechanical Method (2006) (0)
- Computer simulations of DNA stretching (2006) (0)
- Grain growth behavior, surface morphology evolution, structures, and optical properties of ZnO thin films prepared by RF reactive magnetron sputtering (2014) (0)
- Structure of the Amyloid β-peptide Fragment 1-9, A combined molecular dynamics and NMR study (2007) (0)
- A generic file format for molecular dynamics simulations (1998) (0)
- Stretching Time and Length Scales in Biomolecular Modelling: Minisymposium Abstract (2006) (0)
- Trans -stilbene in methanol solution (1995) (0)
- Hydration and Association Abilities of Cytidine, 2’-Deoxycytidine and Their Phosphate Salts in the Aqueous Solutions by Molecular Dynamics Simulations and FTIR Spectroscopy (1994) (0)
- Self-assembled Materials : Encyclopedia of Complexity and System Science (2008) (0)
- Spontaneous Polarization of Thin Water Films in Nonwettable Capillaries by the Data of Numerical Experiment (2002) (0)
- Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403 (2018) (0)
- vesicular glutamate transporters Docking and homology modeling explain inhibition of the human (0)
- Molecular Dynamics Investigations on Base Sequence Specificity of Counterion Binding to DNA (2012) (0)
- EXPERIMENTAL AND THEORETICAL ANALYSIS OF THE INTER- AND INTRA-MOLECULAR DYNAMICS OF FORMYL RADICAL TRAPPED IN SOLID CO (2021) (0)
- Competitive structural and cooperative dynamical heterogeneities of hydrogen bonding and π-type interactions in imidazolium bis(oxalato)borate and polymers (2019) (0)
- Microscopic shear flow simulations of a biaxial smectic A liquid crystal based on the soft ellipsoid string-fluid. (2021) (0)
- Experimental and theoretical study on ion association in [Hmim][halide] + water/isopropanol mixtures (2022) (0)
- Chapter 17 – Simple models for nonlinear states of double-helix DNA (2006) (0)
- Toxicity of hydroxylated polybrominated diphenyl ethers : bridging gaps between experiments and simulations (2017) (0)
- Ab initio and molecular dynamics study of dibenzotricyclic calcium antagonists: A rigid model approach (1994) (0)
- Computational modeling explains substrate binding in microsomal glucose-6-phosphate transport (2008) (0)
- Conformational Analysis of a 7,8‐Epoxycembranoid. (1992) (0)
- Photoluminescence properties of ZnO:Al films deposited on flexible PET substrate by RF reactive magnetron sputtering (2013) (0)
- Chapter 7 – Large Scale Parallel Molecular Dynamics Simulations (1999) (0)
- Visual Interactive Molecular Simulation (1999) (0)
- Caging Polycations: Effect of Increasing Confinement on the Modes of Interaction of Spermidine3+ With DNA Double Helices (2022) (0)
- Variational Principle for Nonequilibrium Steady States Tested by Molecular Dynamics Simulation of Model Liquid Crystal Systems (2018) (0)
- Atomic force microscopy probing interactions and microstructures of ionic liquids at solid surfaces. (2022) (0)
- Self-assembled Materials (2009) (0)
- Complementary Powerful Techniques for Investigating the Interactions of Proteins with Porous TiO2 and Its Hybrid Materials: A Tutorial Review (2022) (0)
- Molecular dynamics simulation of thermomechanical coupling in a cholesteric liquid crystal model based on the Gay-Berne potential (2014) (0)
- Computational Studies of Drugs in Lipid Membranes and Liposomes (2012) (0)
- 2'-deoxycytidine and their phosphate salts in the water solution (2016) (0)
- H/D isotope effect observed in the isotropic Fermi contact interaction of formyl radical: Experimental and theoretical analysis of the inter- and intra-molecular dynamics (2020) (0)
- Improved Parametrization of Ion-DNA Interactions for MD Simulations of Dense DNA Systems (2012) (0)
- Molecular dynamics simulation of cytidine: 2'-deoxycytidine and their phosphate salts in a water solution (1993) (0)
- On the intrinsic flexibility of the opioid receptor through multiscale modeling approaches (2017) (0)
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