The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.
about
Blind prediction of HIV integrase binding from the SAMPL4 challengeLarge-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteTracking Molecular Recognition at the Atomic Level with a New Protein Scaffold Based on the OB-FoldAsynchronous Replica Exchange Software for Grid and Heterogeneous ComputingComputational methods in drug discovery.Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.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 challengesConverging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.The SAMPL4 host-guest blind prediction challenge: an overview.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.Advances in all atom sampling methods for modeling protein-ligand binding affinitiesConformational analysis of the DFG-out kinase motif and biochemical profiling of structurally validated type II inhibitors.Multi-Site λ-dynamics for simulated Structure-Activity Relationship studiesOn achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities.Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.Locating binding poses in protein-ligand systems using reconnaissance metadynamics.Theory of binless multi-state free energy estimation with applications to protein-ligand binding.Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationRole of Ligand Reorganization and Conformational Restraints on the Binding Free Energies of DAPY Non-Nucleoside Inhibitors to HIV Reverse Transcriptase.Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM).Insights from free-energy calculations: protein conformational equilibrium, driving forces, and ligand-binding modesFree Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.Recent theoretical and computational advances for modeling protein-ligand binding affinitiesEfficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.A Stochastic Solution to the Unbinned WHAM Equations.Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental studyRevisiting ligand-induced conformational changes in proteins: essence, advancements, implications and future challenges.Interruptin B induces brown adipocyte differentiation and glucose consumption in adipose-derived stem cells.Receptor-ligand molecular docking.Overview of the SAMPL5 host-guest challenge: Are we doing better?Predicting Binding Free Energies: Frontiers and Benchmarks.
P2860
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P2860
The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.
description
2010 nî lūn-bûn
@nan
2010 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@ast
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@en
The Binding Energy Distribution Analysis Method
@nl
type
label
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@ast
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@en
The Binding Energy Distribution Analysis Method
@nl
prefLabel
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@ast
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@en
The Binding Energy Distribution Analysis Method
@nl
P2860
P356
P1476
The Binding Energy Distributio ...... ein-Ligand Binding Affinities.
@en
P2093
Mauro Lapelosa
Ronald M Levy
P2860
P304
P356
10.1021/CT1002913
P577
2010-09-01T00:00:00Z