Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.
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Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsAll-Atom Molecular Dynamics of Virus Capsids as Drug TargetsEvaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Overview of the SAMPL5 host-guest challenge: Are we doing better?Predicting Binding Free Energies: Frontiers and Benchmarks.Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition.
P2860
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P2860
Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.
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name
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@ast
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@en
type
label
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@ast
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@en
prefLabel
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@ast
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@en
P2093
P2860
P356
P1476
Toward Improved Force-Field Ac ...... -Guest Binding Thermodynamics.
@en
P2093
Andrew T Fenley
Michael K Gilson
Niel M Henriksen
P2860
P304
10145-10155
P356
10.1021/ACS.JPCB.5B04262
P407
P577
2015-07-16T00:00:00Z