Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions.
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A systematic framework for molecular dynamics simulations of protein post-translational modificationsCritical role of desolvation in the binding of 20-hydroxyecdysone to the ecdysone receptorFreeSolv: a database of experimental and calculated hydration free energies, with input filesAbsolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsOn the Dielectric "Constant" of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhiParameterization of an effective potential for protein-ligand binding from host-guest affinity data.Evaluation of an inverse molecular design algorithm in a model binding siteModeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldHydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.Surveying implicit solvent models for estimating small molecule absolute hydration free energies.Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditionsAssessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes.Modeling aqueous solvation with semi-explicit assembly.Multipole electrostatics in hydration free energy calculations.KECSA-Movable Type Implicit Solvation Model (KMTISM).A "Reverse-Schur" Approach to Optimization With Linear PDE Constraints: Application to Biomolecule Analysis and DesignMolecular mechanics methods for predicting protein-ligand binding.Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvationComputational Modeling of Human Paraoxonase 1: Preparation of Protein Models, Binding Studies, and Mechanistic Insights.Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.Automatic parametrization of non-polar implicit solvent models for the blind prediction of solvation free energies.Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression.Small molecule hydration energy and entropy from 3D-RISM.Incorporating excluded solvent volume and physical dipoles for computing solvation free energy.Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa:d-Lac Ligase VanA.Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.Zinc finger protein binding to DNA: an energy perspective using molecular dynamics simulation and free energy calculations on mutants of both zinc finger domains and their specific DNA bases.Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test.Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.Generalized Born implicit solvent models for small molecule hydration free energies.Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach.A solvation-free-energy functional: a reference-modified density functional formulation.Incorporating the excluded solvent volume and surface charges for computing solvation free energy.Hexahydrated Mg2+ Binding and Outer-Shell Dehydration on RNA Surface.A generic HTS assay for kinase screening: Validation for the isolation of an engineered malate kinase.Classification study of solvation free energies of organic molecules using machine learning techniquesMulti-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding SitesHow accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?
P2860
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P2860
Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@en
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@nl
type
label
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@en
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@nl
prefLabel
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@en
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@nl
P2093
P356
P1476
Estimation of Absolute Free En ...... ion of Nonpolar Contributions.
@en
P2093
David A Case
Irwin D Kuntz
Robert C Rizzo
Tiba Aynechi
P304
P356
10.1021/CT050097L
P577
2006-01-01T00:00:00Z