The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
about
A systematic framework for molecular dynamics simulations of protein post-translational modificationsComputational prediction of native protein ligand-binding and enzyme active site sequences.Phosphorylation-induced conformational changes in Rap1b: allosteric effects on switch domains and effector loopBalancing solvation and intramolecular interactions: toward a consistent generalized Born force fieldBiomolecular electrostatics and solvation: a computational perspectiveRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental TestingConformational changes in protein loops and helices induced by post-translational phosphorylation.Integrated Modeling Program, Applied Chemical Theory (IMPACT)Protein loop modeling using a new hybrid energy function and its application to modeling in inaccurate structural environments.Accurate and efficient loop selections by the DFIRE-based all-atom statistical potential.Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle samplingEvaluation of an inverse molecular design algorithm in a model binding siteComputational design of antibody-affinity improvement beyond in vivo maturationPolarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculationsThe AGBNP2 Implicit Solvation Model.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.Differential geometry based solvation model I: Eulerian formulation.Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Effects of geometry and chemistry on hydrophobic solvation.Multibody correlations in the hydrophobic solvation of glycine peptidesAssessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume termsVirtual screening using molecular simulations.Differential geometry based solvation model II: Lagrangian formulation.Systematic placement of structural water molecules for improved scoring of protein-ligand interactionsProgress in the prediction of pKa values in proteinsMass spectrometric identification of phospholipids in human tears and tear lipocalin.Optimization of the GB/SA solvation model for predicting the structure of surface loops in proteins.Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development.Testing physical models of passive membrane permeation.Variational approach for nonpolar solvation analysis.Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.Configurational-bias sampling technique for predicting side-chain conformations in proteinsMolecular mechanics methods for predicting protein-ligand binding.Computational methods for biomolecular electrostatics.Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.Prediction of Protein Loop Conformations using the AGBNP Implicit Solvent Model and Torsion Angle SamplingDispersion terms and analysis of size- and charge dependence in an enhanced Poisson-Boltzmann approach.
P2860
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P2860
The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh-hant
name
The SGB/NP hydration free ener ...... ration free energy estimators.
@en
The SGB/NP hydration free ener ...... ration free energy estimators.
@nl
type
label
The SGB/NP hydration free ener ...... ration free energy estimators.
@en
The SGB/NP hydration free ener ...... ration free energy estimators.
@nl
prefLabel
The SGB/NP hydration free ener ...... ration free energy estimators.
@en
The SGB/NP hydration free ener ...... ration free energy estimators.
@nl
P2860
P356
P1476
The SGB/NP hydration free ener ...... ration free energy estimators.
@en
P2093
Linda Yu Zhang
Ronald M Levy
P2860
P304
P356
10.1002/JCC.10045
P577
2002-04-01T00:00:00Z