Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations
about
Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.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 residuesComputational scheme for pH-dependent binding free energy calculation with explicit solvent.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesAn efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulationsAbsolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.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
P2860
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P2860
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Predicting binding affinities ...... ative free energy calculations
@ast
Predicting binding affinities ...... ative free energy calculations
@en
type
label
Predicting binding affinities ...... ative free energy calculations
@ast
Predicting binding affinities ...... ative free energy calculations
@en
prefLabel
Predicting binding affinities ...... ative free energy calculations
@ast
Predicting binding affinities ...... ative free energy calculations
@en
P2860
P1476
Predicting binding affinities ...... ative free energy calculations
@en
P2093
Bernard R Brooks
P2860
P2888
P304
P356
10.1007/S10822-011-9525-Y
P577
2011-12-24T00:00:00Z