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Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and ProteinsMolecular dynamics simulation of configurational ensembles compatible with experimental FRET efficiency data through a restraint on instantaneous FRET efficiencies.Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Effect of Sodium and Chloride Binding on a Lecithin Bilayer. A Molecular Dynamics Study.Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations.Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity-Basity Scale Revisited.Local compressibilities of proteins: comparison of optical experiments and simulations for horse heart cytochrome-c.A stereochemical switch in the aDrs model system, a candidate for a functional amyloid.Investigation of ion binding in chlorite dismutases by means of molecular dynamics simulations.Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.Local compressibilities in insulin as determined from pressure tuning hole burning experiments and MD simulations.Molecular insight into propeptide-protein interactions in cathepsins L and O.Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.Photomodulation of conformational states. IV. Integrin-binding RGD-peptides with (4-aminomethyl)phenylazobenzoic acid as backbone constituent.Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field.The RP-HPLC measurement and QSPR analysis of logP(o/w) values of several Pt(II) complexes.Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvatMolecular dynamics simulations of a reversibly folding beta-heptapeptide in methanol: influence of the treatment of long-range electrostatic interactions.New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force FieldRapid approximate calculation of water binding free energies in the whole hydration domain of (bio)macromolecules
P50
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P50
description
hulumtuese
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Maria M Reif
@ast
Maria M Reif
@en
Maria M Reif
@es
Maria M Reif
@nl
Maria M Reif
@sl
type
label
Maria M Reif
@ast
Maria M Reif
@en
Maria M Reif
@es
Maria M Reif
@nl
Maria M Reif
@sl
prefLabel
Maria M Reif
@ast
Maria M Reif
@en
Maria M Reif
@es
Maria M Reif
@nl
Maria M Reif
@sl
P106
P21
P2456
P31
P496
0000-0002-8171-3541