Accurate and efficient corrections for missing dispersion interactions in molecular simulations.
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Evaluating the effects of cutoffs and treatment of long-range electrostatics in protein folding simulationsPredicting absolute ligand binding free energies to a simple model siteSulfamethoxazole induces a switch mechanism in T cell receptors containing TCRVβ20-1, altering pHLA recognitionPredicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding SiteCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexComputational fragment-based binding site identification by ligand competitive saturationThe impact of small molecule binding on the energy landscape of the intrinsically disordered protein C-mycBlinded predictions of distribution coefficients in the SAMPL5 challengeLessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular SimulationDevelopment of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Alchemical prediction of hydration free energies for SAMPL.Perspective: Alchemical free energy calculations for drug discovery.Alchemical free energy methods for drug discovery: progress and challengesCurrent status of the AMOEBA polarizable force fieldComputing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine ModelBridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies.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.AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE AND POLARIZABLE ATOMIC MODELS BASED ON AB INITIO TARGET DATAA smoothly decoupled particle interface: new methods for coupling explicit and implicit solventComputational design of selective peptides to discriminate between similar PDZ domains in an oncogenic pathwaySite Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug designOptimization of classical nonpolarizable force fields for OH(-) and H3O(+).Penetration of HIV-1 Tat47-57 into PC/PE Bilayers Assessed by MD Simulation and X-ray Scattering.Accurate calculation of the absolute free energy of binding for drug molecules.Protein-directed self-assembly of a fullerene crystal.Changing POU dimerization preferences converts Oct6 into a pluripotency inducerMultiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesAllosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist.Development and use of an atomistic CHARMM-based forcefield for peptoid simulation.The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations.Atomistic fingerprint of hyaluronan-CD44 binding.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.Finite domain simulations with adaptive boundaries: accurate potentials and nonequilibrium movesets.Reducing the effect of Metropolization on mixing times in molecular dynamics simulations.Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
P2860
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P2860
Accurate and efficient corrections for missing dispersion interactions in molecular simulations.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Accurate and efficient correct ...... ions in molecular simulations.
@en
type
label
Accurate and efficient correct ...... ions in molecular simulations.
@en
prefLabel
Accurate and efficient correct ...... ions in molecular simulations.
@en
P356
P1476
Accurate and efficient correct ...... ions in molecular simulations.
@en
P2093
John D Chodera
Vijay S Pande
P304
13052-13063
P356
10.1021/JP0735987
P407
P577
2007-10-19T00:00:00Z