Predicting Binding Free Energies: Frontiers and Benchmarks.
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Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Resolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment.Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation.Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry.Emerging Concepts in TCR Specificity: Rationalizing and (Maybe) Predicting Outcomes.Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.Gaussian-Based Smooth Dielectric Function: A Surface-Free Approach for Modeling Macromolecular Binding in Solvents.Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo.
P2860
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P2860
Predicting Binding Free Energies: Frontiers and Benchmarks.
description
2017 nî lūn-bûn
@nan
2017年の論文
@ja
2017年論文
@yue
2017年論文
@zh-hant
2017年論文
@zh-hk
2017年論文
@zh-mo
2017年論文
@zh-tw
2017年论文
@wuu
2017年论文
@zh
2017年论文
@zh-cn
name
Predicting Binding Free Energies: Frontiers and Benchmarks.
@en
Predicting Binding Free Energies: Frontiers and Benchmarks.
@nl
type
label
Predicting Binding Free Energies: Frontiers and Benchmarks.
@en
Predicting Binding Free Energies: Frontiers and Benchmarks.
@nl
prefLabel
Predicting Binding Free Energies: Frontiers and Benchmarks.
@en
Predicting Binding Free Energies: Frontiers and Benchmarks.
@nl
P2860
P1476
Predicting Binding Free Energies: Frontiers and Benchmarks.
@en
P2093
David L Mobley
Michael K Gilson
P2860
P304
P356
10.1146/ANNUREV-BIOPHYS-070816-033654
P577
2017-04-07T00:00:00Z