about
CHARMM: the biomolecular simulation programBiomolecular electrostatics and solvation: a computational perspectiveThe MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesDesign rules for selective binding of nuclear localization signals to minor site of importin αA sugar isomerization reaction established on various (βα)₈-barrel scaffolds is based on substrate-assisted catalysisThe role of oligomerization and cooperative regulation in protein function: the case of tryptophan synthaseMechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular DynamicsProgress in developing Poisson-Boltzmann equation solvers.Structural and energetic analysis of 2-aminobenzimidazole inhibitors in complex with the hepatitis C virus IRES RNA using molecular dynamics simulations.Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug.Role of hydrophobic mutations on the binding affinity and stability of blood coagulation factor VIIIa: a computational molecular dynamics and free-energy analysis.Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models.Differential geometry based solvation model I: Eulerian formulation.Modeling aqueous solvation with semi-explicit assembly.Multipole electrostatics in hydration free energy calculations.Differential geometry based solvation model II: Lagrangian formulation.Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI).w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsPrediction of protein solubility from calculation of transfer free energy.Insights into the activity and specificity of Trypanosoma cruzi trans-sialidase from molecular dynamics simulationsOrigin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energiesPhysical Modeling of Aqueous Solvation.Recognition of 2',5'-linked oligoadenylates by human ribonuclease L: molecular dynamics study.On-the-fly Numerical Surface Integration for Finite-Difference Poisson-Boltzmann Methods.A theoretical study on the molecular determinants of the affibody protein Z(Aβ3) bound to an amyloid β peptide.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.Continuum polarizable force field within the Poisson-Boltzmann framework.Folding processes of the B domain of protein A to the native state observed in all-atom ab initio folding simulations.Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations.Modeling Membrane Protein-Ligand Binding Interactions: The Human Purinergic Platelet Receptor.A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.Oil/water transfer is partly driven by molecular shape, not just size.Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation.TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives.Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.On removal of charge singularity in Poisson-Boltzmann equation.Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.Quantitative analysis of Poisson-Boltzmann implicit solvent in molecular dynamics.Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations.
P2860
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P2860
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Implicit nonpolar solvent models.
@en
Implicit nonpolar solvent models.
@nl
type
label
Implicit nonpolar solvent models.
@en
Implicit nonpolar solvent models.
@nl
prefLabel
Implicit nonpolar solvent models.
@en
Implicit nonpolar solvent models.
@nl
P356
P1476
Implicit nonpolar solvent models.
@en
P2093
Chunhu Tan
Yu-Hong Tan
P304
12263-12274
P356
10.1021/JP073399N
P407
P50
P577
2007-10-05T00:00:00Z