Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
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Predicting absolute ligand binding free energies to a simple model sitePredicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding SiteBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteFreeSolv: a database of experimental and calculated hydration free energies, with input filesEvaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldAccuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.Molecular dynamics guided study of salt bridge length dependence in both fluorinated and non-fluorinated parallel dimeric coiled-coils.Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.Lead optimization mapper: automating free energy calculations for lead optimization.Alchemical prediction of hydration free energies for SAMPL.Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field.Current status of the AMOEBA polarizable force fieldPrediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.Validating CHARMM parameters and exploring charge distribution rules in structure-based drug designA fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration.Modeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldEvaluation of CM5 Charges for Condensed-Phase Modeling.Surveying implicit solvent models for estimating small molecule absolute hydration free energies.Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration modelsBridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies.Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeBlind prediction of solvation free energies from the SAMPL4 challenge.Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein AssociationAssessing 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.Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.KECSA-Movable Type Implicit Solvation Model (KMTISM).Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesForce Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningToward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability.Separated topologies--a method for relative binding free energy calculations using orientational restraints.Evaluation of CM5 Charges for Nonaqueous Condensed-Phase ModelingDetermination of partial molar volumes from free energy perturbation theory.
P2860
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P2860
Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
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
Comparison of charge models fo ...... energies in explicit solvent.
@en
Comparison of charge models fo ...... energies in explicit solvent.
@nl
type
label
Comparison of charge models fo ...... energies in explicit solvent.
@en
Comparison of charge models fo ...... energies in explicit solvent.
@nl
prefLabel
Comparison of charge models fo ...... energies in explicit solvent.
@en
Comparison of charge models fo ...... energies in explicit solvent.
@nl
P356
P1476
Comparison of charge models fo ...... e energies in explicit solvent
@en
P2093
John D Chodera
Ken A Dill
P304
P356
10.1021/JP0667442
P407
P577
2007-02-10T00:00:00Z