AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
about
Balancing solvation and intramolecular interactions: toward a consistent generalized Born force fieldCHARMM: the biomolecular simulation programBiomolecular electrostatics and solvation: a computational perspectiveDesign and application of implicit solvent models in biomolecular simulationsMolecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewLarge-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisHIV-1 Reverse Transcriptase Structure with RNase H Inhibitor Dihydroxy Benzoyl Naphthyl Hydrazone Bound at a Novel SiteThe Amber biomolecular simulation programsCorrelated electrostatic mutations provide a reservoir of stability in HIV proteaseIntegrated Modeling Program, Applied Chemical Theory (IMPACT)Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationImplicit modeling of nonpolar solvation for simulating protein folding and conformational transitions.The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling.Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Antigenic characteristics of rhinovirus chimeras designed in silico for enhanced presentation of HIV-1 gp41 epitopes [corrected].Computational design of antibody-affinity improvement beyond in vivo maturationConformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting.Comparative study of generalized Born models: protein dynamics.Protein folding pathways from replica exchange simulations and a kinetic network model.The AGBNP2 Implicit Solvation Model.Building and refining protein models within cryo-electron microscopy density maps based on homology modeling and multiscale structure refinement.Derivatives of molecular surface area and volume: simple and exact analytical formulas.Surveying implicit solvent models for estimating small molecule absolute hydration free energies.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.Three distinct peptides from the N domain of translation termination factor eRF1 surround stop codon in the ribosome.Differential geometry based solvation model I: Eulerian formulation.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.Generalized Born model with a simple, robust molecular volume correctionAsynchronous replica exchange for molecular simulationsThe Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Speed of conformational change: comparing explicit and implicit solvent molecular dynamics simulationsModeling aqueous solvation with semi-explicit assembly.Kinetic network study of the diversity and temperature dependence of Trp-Cage folding pathways: combining transition path theory with stochastic simulations.Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume termsMultipole electrostatics in hydration free energy calculations.A strategy for reducing gross errors in the generalized Born models of implicit solvation.Differential geometry based solvation model II: Lagrangian formulation.Insights into the dynamics of HIV-1 protease: a kinetic network model constructed from atomistic simulations.
P2860
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P2860
AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh
2004年學術文章
@zh-hant
name
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@en
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@nl
type
label
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@en
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@nl
prefLabel
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@en
AGBNP: an analytic implicit so ...... and high-resolution modeling.
@nl
P356
P1476
AGBNP: an analytic implicit so ...... s and high-resolution modeling
@en
P2093
Ronald M Levy
P304
P356
10.1002/JCC.10400
P577
2004-03-01T00:00:00Z