High-throughput calculation of protein-ligand binding affinities: modification and adaptation of the MM-PBSA protocol to enterprise grid computing.
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsSearch for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulationsCrystal Structures of Constitutive Nitric Oxide Synthases in Complex with De Novo Designed Inhibitors †Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of a Cerebral Palsy Phenotype in an Animal ModelNitric Oxide Synthase Inhibitors That Interact with Both Heme Propionate and Tetrahydrobiopterin Show High Isoform SelectivityElectrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide SynthaseEvaluating docking methods for prediction of binding affinities of small molecules to the G protein betagamma subunitsVirtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.From laptop to benchtop to bedside: structure-based drug design on protein targets.Exploring PHD fingers and H3K4me0 interactions with molecular dynamics simulations and binding free energy calculations: AIRE-PHD1, a comparative study.Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.Assessment of free energy predictors for ligand binding to a methyllysine histone code reader.Modeling Protein-Ligand Binding by Mining Minima.Problems of robustness in Poisson-Boltzmann binding free energiesRecent theoretical and computational advances for modeling protein-ligand binding affinitiesThe origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations.Chalcone Derivatives: Promising Starting Points for Drug Design.Accounting for ligand conformational restriction in calculations of protein-ligand binding affinities.Nature of allosteric inhibition in glutamate racemase: discovery and characterization of a cryptic inhibitory pocket using atomistic MD simulations and pKa calculations.Overview of computational methods employed in early-stage drug discovery.Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.Understanding the distinguishable structural and functional features in zebrafish TLR3 and TLR22, and their binding modes with fish dsRNA viruses: an exploratory structural model analysis.Structural basis for isoform-selective inhibition in nitric oxide synthase.Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening.Molecular modeling of hair keratin/peptide complex: Using MM-PBSA calculations to describe experimental binding resultsComparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies
P2860
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P2860
High-throughput calculation of protein-ligand binding affinities: modification and adaptation of the MM-PBSA protocol to enterprise grid computing.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh
2006年學術文章
@zh-hant
name
High-throughput calculation of ...... to enterprise grid computing.
@en
High-throughput calculation of ...... to enterprise grid computing.
@nl
type
label
High-throughput calculation of ...... to enterprise grid computing.
@en
High-throughput calculation of ...... to enterprise grid computing.
@nl
prefLabel
High-throughput calculation of ...... to enterprise grid computing.
@en
High-throughput calculation of ...... to enterprise grid computing.
@nl
P356
P1476
High-throughput calculation of ...... to enterprise grid computing.
@en
P2093
Scott P Brown
Steven W Muchmore
P304
P356
10.1021/CI050488T
P577
2006-05-01T00:00:00Z