about
An advanced coarse-grained nucleosome core particle model for computer simulations of nucleosome-nucleosome interactions under varying ionic conditionsAn Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes.A molecular dynamics simulation study of oriented DNA with polyamine and sodium counterions: diffusion and averaged binding of water and cations.A molecular dynamics simulation study of polyamine- and sodium-DNA. Interplay between polyamine binding and DNA structure.Another Piece of the Membrane Puzzle: Extending Slipids Further.Centroid molecular dynamics: comparison with exact results for model systems.Competitive binding of Mg2+, Ca2+, Na+, and K+ ions to DNA in oriented DNA fibers: experimental and Monte Carlo simulation resultsNew six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures.Modification of the CHARMM force field for DMPC lipid bilayer.Multiscale modelling of nucleosome core particle aggregation.Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipidsCation-induced polyelectrolyte-polyelectrolyte attraction in solutions of DNA and nucleosome core particles.Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations.Diffusion and reaction pathways of water near fully hydrated TiO2 surfaces from ab initio molecular dynamics.Unperturbed hydrocarbon chains and liquid phase bilayer lipid chains: a computer simulation study.Extension of the Slipids Force Field to Polyunsaturated Lipids.MagiC: Software Package for Multiscale Modeling.Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers.Effect of local anesthetic lidocaine on electrostatic properties of a lipid bilayer.Computer modeling demonstrates that electrostatic attraction of nucleosomal DNA is mediated by histone tails.Computer modeling reveals that modifications of the histone tail charges define salt-dependent interaction of the nucleosome core particles.Molecular dynamics simulations of local anesthetic articaine in a lipid bilayer.Systematic coarse-graining of molecular models by the Newton inversion method.Spermine: an "invisible" component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study.Application of the Poisson Boltzmann polyelectrolyte model for analysis of thermal denaturation of DNA in the presence of Na+ and polyamine cations.Effective solvent mediated potentials of Na+ and Cl- ions in aqueous solution: temperature dependence.Determination of solvation free energies by adaptive expanded ensemble molecular dynamics.Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers.NMR investigations of interactions between anesthetics and lipid bilayers.Molecular conformations in a phospholipid bilayer extracted from dipolar couplings: a computer simulation study.Molecular dynamics simulations demonstrate the regulation of DNA-DNA attraction by H4 histone tail acetylations and mutations.Dynamical and structural properties of charged and uncharged lidocaine in a lipid bilayer.Partial atomic charges and their impact on the free energy of solvation.Solvation structure of hydroxyl radical by Car-Parrinello molecular dynamics.Phase transitions and thermodynamic properties of dense assemblies of truncated nanocubes and cuboctahedra.Path-integral-expanded-ensemble Monte Carlo method in treatment of the sign problem for fermions.Entropic sampling of flexible polyelectrolytes within the Wang-Landau algorithm.Topological and spatial aspects of the hydration of solutes of extreme solvation entropy.Molecular Dynamics Investigation of23Na NMR Relaxation in Oligomeric DNA Aqueous SolutionPath-integral Monte Carlo method in quantum statistics for a system ofNidentical fermions
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Alexander P Lyubartsev
@ast
Alexander P Lyubartsev
@en
Alexander P Lyubartsev
@es
Alexander P Lyubartsev
@nl
type
label
Alexander P Lyubartsev
@ast
Alexander P Lyubartsev
@en
Alexander P Lyubartsev
@es
Alexander P Lyubartsev
@nl
prefLabel
Alexander P Lyubartsev
@ast
Alexander P Lyubartsev
@en
Alexander P Lyubartsev
@es
Alexander P Lyubartsev
@nl
P1053
E-5489-2011
P106
P21
P31
P3829
P496
0000-0002-9390-5719