Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules.
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Perspective: Alchemical free energy calculations for drug discovery.The SAMPL4 host-guest blind prediction challenge: an overview.Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4Correlating protein hot spot surface analysis using ProBiS with simulated free energies of protein-protein interfacial residuesCorrecting for the free energy costs of bond or angle constraints in molecular dynamics simulationsMDMS: Molecular Dynamics Meta-Simulator for evaluating exchange type sampling methodsAbsolute hydration free energies of blocked amino acids: implications for protein solvation and stability.Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesTwo Dimensional Window Exchange Umbrella Sampling for Transmembrane Helix Assembly.An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsBennett's acceptance ratio and histogram analysis methods enhanced by umbrella sampling along a reaction coordinate in configurational space.Free-energy differences between states with different conformational ensembles.Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
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P2860
Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules.
description
2010 nî lūn-bûn
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2010年の論文
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2010年学术文章
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2010年学术文章
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2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
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2010年学术文章
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2010年學術文章
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2010年學術文章
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name
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@en
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@nl
type
label
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@en
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@nl
prefLabel
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@en
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@nl
P2860
P356
P1476
Non-Boltzmann sampling and Ben ...... profit from bending the rules.
@en
P2860
P304
P356
10.1002/JCC.21687
P577
2010-11-04T00:00:00Z