On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
about
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.The SAMPL4 host-guest blind prediction challenge: an overview.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energiesA self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Variational Implicit Solvation with Poisson-Boltzmann Theory.On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.Predicting Binding Free Energies: Frontiers and Benchmarks.Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.
P2860
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P2860
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
description
2012 nî lūn-bûn
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2012年の論文
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2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
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2012年论文
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2012年论文
@zh-cn
name
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@ast
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@en
type
label
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@ast
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@en
prefLabel
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@ast
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.
@en
P2093
P2860
P356
P1476
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations
@en
P2093
César Augusto F de Oliveira
J Andrew McCammon
Kathleen E Rogers
Mikolai Fajer
P2860
P356
10.1021/CT300515N
P577
2012-10-26T00:00:00Z