about
Biomolecular electrostatics and solvation: a computational perspectiveLarge-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisGrid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]urilFreeSolv: a database of experimental and calculated hydration free energies, with input filesAsynchronous Replica Exchange Software for Grid and Heterogeneous ComputingThe 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.The SAMPL4 host-guest blind prediction challenge: an overview.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.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditionsThe Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Multipole electrostatics in hydration free energy calculations.Improved Generalized Born Solvent Model Parameters for Protein Simulations.Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationRole of Ligand Reorganization and Conformational Restraints on the Binding Free Energies of DAPY Non-Nucleoside Inhibitors to HIV Reverse Transcriptase.Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.Recent theoretical and computational advances for modeling protein-ligand binding affinitiesEfficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.Parallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processors.Refinement of Generalized Born Implicit Solvation Parameters for Nucleic Acids and Their Complexes with Proteins.Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulationsHow kinetics within the unfolded state affects protein folding: an analysis based on markov state models and an ultra-long MD trajectoryPoisson-Boltzmann Calculations: van der Waals or Molecular Surface?Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.Physical Modeling of Aqueous Solvation.Implicit solvent methods for free energy estimation.Overview of the SAMPL5 host-guest challenge: Are we doing better?The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.Evaluating the dynamics and electrostatic interactions of folded proteins in implicit solvents.
P2860
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P2860
description
2009 nî lūn-bûn
@nan
2009 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
The AGBNP2 Implicit Solvation Model.
@ast
The AGBNP2 Implicit Solvation Model.
@en
type
label
The AGBNP2 Implicit Solvation Model.
@ast
The AGBNP2 Implicit Solvation Model.
@en
prefLabel
The AGBNP2 Implicit Solvation Model.
@ast
The AGBNP2 Implicit Solvation Model.
@en
P2860
P356
P1476
The AGBNP2 Implicit Solvation Model
@en
P2093
Kristina Paris
Ronald M Levy
P2860
P304
P356
10.1021/CT900234U
P577
2009-07-01T00:00:00Z