Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies.
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Free-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient samplingGuidelines for the analysis of free energy calculationsMechanistic insights into a classic wonder drug--aspirin.Defining the free-energy landscape of curvature-inducing proteins on membrane bilayersStructural perturbation of a dipalmitoylphosphatidylcholine (DPPC) bilayer by warfarin and its bolaamphiphilic analogue: A molecular dynamics studyMultiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesEstimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches.Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.A classical force field for tetrahedral oxyanions developed using hydration properties: The examples of pertechnetate (TcO4(-)) and sulfate (SO4(2-)).Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations.Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis.Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus λ-LEUS.Comparison of free-energy methods using a tripeptide-water model system
P2860
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P2860
Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
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2013年學術文章
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name
Comparison of thermodynamic in ...... -ligand binding free energies.
@en
Comparison of thermodynamic in ...... -ligand binding free energies.
@nl
type
label
Comparison of thermodynamic in ...... -ligand binding free energies.
@en
Comparison of thermodynamic in ...... -ligand binding free energies.
@nl
prefLabel
Comparison of thermodynamic in ...... -ligand binding free energies.
@en
Comparison of thermodynamic in ...... -ligand binding free energies.
@nl
P2860
P356
P1476
Comparison of thermodynamic in ...... -ligand binding free energies.
@en
P2093
Anita de Ruiter
P2860
P304
P356
10.1002/JCC.23229
P577
2013-01-19T00:00:00Z