The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsCharacterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesigndMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingPredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsMultilevel Precision-Based Rational Design of Chemical Inhibitors Targeting the Hydrophobic Cleft of Toxoplasma gondii Apical Membrane Antigen 1 (AMA1)Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics StudyZika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discoveryHydration effects on the efficacy of the Epidermal growth factor receptor kinase inhibitor afatinib.Molecular Dynamics Simulations of apo and holo forms of Fatty Acid Binding Protein 5 and Cellular Retinoic Acid Binding Protein II Reveal Highly Mobile Protein, Retinoic Acid Ligand, and Water Molecules.Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches.Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand BindingUnderstanding the Phosphorylation Mechanism by Using Quantum Chemical Calculations and Molecular Dynamics Simulations.The impact of Thr91 mutation on c-Src resistance to UM-164: molecular dynamics study revealed a new opportunity for drug design.Evolutionary Covariance Combined with Molecular Dynamics Predicts a Framework for Allostery in the MutS DNA Mismatch Repair Protein.In silico-based vaccine design against Ebola virus glycoproteinRevealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis.Energetics and dynamics of a light-driven sodium-pumping rhodopsin.Computational and Experimental Characterization of Patient Derived Mutations Reveal an Unusual Mode of Regulatory Spine Assembly and Drug Sensitivity in EGFR Kinase.VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics.Extended molecular dynamics of a c-kit promoter quadruplex.Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design.Structure-based modelling, scoring, screening, and in vitro kinase assay of anesthetic pkc inhibitors against a natural medicine library.An in silico high-throughput screen identifies potential selective inhibitors for the non-receptor tyrosine kinase Pyk2.Statistical analysis of EGFR structures' performance in virtual screening.Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors.Influence of RNA Binding on the Structure and Dynamics of the Lassa Virus Nucleoprotein.Computational Studies of a Mechanism for Binding and Drug Resistance in the Wild Type and Four Mutations of HIV-1 Protease with a GRL-0519 Inhibitor.Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.Effects of rhodomyrtone on Gram-positive bacterial tubulin homologue FtsZ.Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.Evolutionary, computational, and biochemical studies of the salicylaldehyde dehydrogenases in the naphthalene degradation pathway.Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode.Tailored-pharmacophore model to enhance virtual screening and drug discovery: a case study on the identification of potential inhibitors against drug-resistant Mycobacterium tuberculosis (3R)-hydroxyacyl-ACP dehydratases.Probing the disparate effects of arginine and lysine residues on antimicrobial peptide/bilayer association.Flexible-body motions of calmodulin and the farnesylated hypervariable region yield a high-affinity interaction enabling K-Ras4B membrane extraction.Cantharidin inhibits competitively heme-Fe(III) binding to the FA1 site of human serum albumin.
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
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2015 nî lūn-bûn
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2015 թուականի Մայիսին հրատարակուած գիտական յօդուած
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2015 թվականի մայիսին հրատարակված գիտական հոդված
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
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name
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@ast
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@en
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@nl
type
label
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@ast
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@en
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@nl
prefLabel
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@ast
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@en
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@nl
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
@en
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P2860
P304
P3181
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10.1517/17460441.2015.1032936
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2015-04-02T00:00:00Z