A Non-Iterative Matrix Method for Constraint Molecular Dynamics SimulationsCutoff Errors in the Ewald Summation Formulae for Point Charge SystemsTo Keep or Not to Keep? The Question of Crystallographic Waters for Enzyme Simulations in Organic Solvent.Extension of the GLYCAM06 Biomolecular Force Field to Lipids, Lipid Bilayers and GlycolipidsRecent developments in methods for identifying reaction coordinates.Recent Developments in Molecular Simulation Approaches to Study Spherical Virus Capsids.Coarse-Grained Molecular Models of Water: A Review.Recent development and application of constant pH molecular dynamicsMolecular dynamics simulations of three protegrin-type antimicrobial peptides: interplay between charges at the termini, β-sheet structure and amphiphilic interactions.Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles.Overview of simulation studies on the enzymatic activity and conformational dynamics of the GTPase Ras.Fast multipole methods for particle dynamicsAccelerating the weighted histogram analysis method by direct inversion in the iterative subspace.Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A ReviewEffects of active site mutations in haemoglobin I from Lucina pectinata: a molecular dynamic study.QM/MM free energy simulations: recent progress and challengesInternal and environmental effects on folding and dimerization of the Alzheimer's β amyloid peptide.Evaluating the stability of disulfide bridges in proteins: a torsional potential energy surface for diethyl disulfide.Pentameric Ligand-gated Ion Channels : Insights from Computation.Conformational Analysis of Stiff Chiral Polymers with End-Constraints.Novel procedure for thermal equilibration in molecular dynamics simulation.Transition from exo- to endo- Cu absorption in CuSi(n) clusters: A Genetic Algorithms Density Functional Theory (DFT) Study.New software for finding transition states by probing accessible, or ergodic, regionsMolecular dynamics in a grid computing environment: experiences using DL_POLY_3 within theeMinerals escience projectEffect of Cation Concentration on Molecular Dynamics Simulations of UDP-GlucoseLitchi chinensis-derived terpenoid as anti-HIV-1 protease agent: structural design from molecular dynamics simulationsA computational H5N1 neuraminidase model and its binding to commercial drugsReverse Monte Carlo Simulation: A New Technique for the Determination of Disordered StructuresDRF90: a polarizable force fieldCorrigendumHarvesting graphics power for MD simulationsComparison of simple perturbation-theory estimates for the liquid–solid and the liquid–vapor interfacial free energies of Lennard-Jones systemsNon-Ideal DPD FluidsA Systematic Optimization Scheme for Configurational Bias Monte CarloLiquid-Like Behavior in SolidsConference ReportsISIM: A Program for Grand Canonical Monte Carlo Simulations of the Ionic Environment of BiomoleculesExploring the origins of structure–oxygen affinity relationship of human haemoglobin allosteric effector3D-RISM-KH approach for biomolecular modelling at nanoscale: thermodynamics of fibril formation and beyondValidating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s
P1433
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P1433
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journal
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revista científica
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rivista scientifica
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vědecký časopis
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wetenschappelijk tijdschrift van Taylor & Francis
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wissenschaftliche Zeitschrift
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مجلة
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वैज्ञानिक पत्रिका
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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Molecular Simulation
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P3181
P1055
P1156
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P123
P1277
P1476
Molecular Simulation
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