Predicting absolute ligand binding free energies to a simple model site
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Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesDesign of protein-ligand binding based on the molecular-mechanics energy modelThe free energy landscape of small molecule unbindingRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental TestingPredicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding SiteBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteApplication of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDockA machine learning-based method to improve docking scoring functions and its application to drug repurposingAbsolute free energy of binding of avidin/biotin, revisitedCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexAMMOS: Automated Molecular Mechanics Optimization tool for in silico ScreeningComputational fragment-based binding site identification by ligand competitive saturationDrug discovery using chemical systems biology: weak inhibition of multiple kinases may contribute to the anti-cancer effect of nelfinavirProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationPredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsBringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.Lead optimization mapper: automating free energy calculations for lead optimization.Alchemical prediction of hydration free energies for SAMPL.Perspective: Alchemical free energy calculations for drug discovery.Alchemical free energy methods for drug discovery: progress and challengesDocking Screens for Novel Ligands Conferring New Biology.Standard binding free energies from computer simulations: What is the best strategy?Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: insights from structure-based modeling and high throughput screening.Using free energy of binding calculations to improve the accuracy of virtual screening predictions.Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design.Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements.The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeCorrelating protein hot spot surface analysis using ProBiS with simulated free energies of protein-protein interfacial residuesStructure-based systems biology for analyzing off-target bindingEffects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free EnergiesFree Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy CalculationsMolecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors.Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeSite Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug designComputational investigation of glycosylation effects on a family 1 carbohydrate-binding module.DOCK 6: Impact of new features and current docking performance.Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.
P2860
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P2860
Predicting absolute ligand binding free energies to a simple model site
description
2007 nî lūn-bûn
@nan
2007 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Predicting absolute ligand binding free energies to a simple model site
@ast
Predicting absolute ligand binding free energies to a simple model site
@en
Predicting absolute ligand binding free energies to a simple model site
@nl
type
label
Predicting absolute ligand binding free energies to a simple model site
@ast
Predicting absolute ligand binding free energies to a simple model site
@en
Predicting absolute ligand binding free energies to a simple model site
@nl
altLabel
Predicting Absolute Ligand Binding Free Energies to a Simple Model Site
@en
prefLabel
Predicting absolute ligand binding free energies to a simple model site
@ast
Predicting absolute ligand binding free energies to a simple model site
@en
Predicting absolute ligand binding free energies to a simple model site
@nl
P2093
P2860
P3181
P1476
Predicting absolute ligand binding free energies to a simple model site
@en
P2093
Alan P Graves
Andrea C McReynolds
Brian K Shoichet
John D Chodera
Ken A Dill
P2860
P304
P3181
P356
10.1016/J.JMB.2007.06.002
P407
P577
2007-06-08T00:00:00Z