Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
about
Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryLigand pose and orientational sampling in molecular dockingBlinded predictions of distribution coefficients in the SAMPL5 challengePredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsA Python tool to set up relative free energy calculations in GROMACS.Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.Docking Screens for Novel Ligands Conferring New Biology.Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.Calculating the sensitivity and robustness of binding free energy calculations to force field parameters.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsAdvances in free-energy-based simulations of protein folding and ligand binding.Applications of isothermal titration calorimetry - the research and technical developments from 2011 to 2015.Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations.Predicting Binding Free Energies: Frontiers and Benchmarks.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis.Testing inhomogeneous solvation theory in structure-based ligand discovery.Resolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment.Entropy Drives the Formation of Salt Bridges in the Protein GB3.
P2860
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P2860
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
description
2013 nî lūn-bûn
@nan
2013 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@ast
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@en
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@nl
type
label
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@ast
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@en
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@nl
prefLabel
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@ast
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@en
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@nl
P2093
P2860
P1476
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
@en
P2093
Brian K Shoichet
David L Mobley
Gabriel J Rocklin
Inbar Fish
Ken A Dill
Marcus Fischer
Sarah E Boyce
P2860
P304
P356
10.1016/J.JMB.2013.07.030
P407
P577
2013-11-15T00:00:00Z