Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.
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Structure prediction and validation of the ERK8 kinase domainFunctional, biophysical, and structural bases for antibacterial activity of tigecyclineFunctional asymmetry in the lysyl-tRNA synthetase explored by molecular dynamics, free energy calculations and experimentComputational approaches in target identification and drug discoveryInsights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsAn induced pocket for the binding of potent fusion inhibitor CL-385319 with H5N1 influenza virus hemagglutininAlanine zipper-like coiled-coil domains are necessary for homotypic dimerization of plant GAGA-factors in the nucleus and nucleolusErlotinib binds both inactive and active conformations of the EGFR tyrosine kinase domainDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsBlockade of neuronal α7-nAChR by α-conotoxin ImI explained by computational scanning and energy calculationsOroxylin A inhibits hemolysis via hindering the self-assembly of α-hemolysin heptameric transmembrane poreMolecular determinants of epidermal growth factor binding: a molecular dynamics studyDifferential effects of genistein on prostate cancer cells depend on mutational status of the androgen receptorInteraction between trehalose and MTHase from Sulfolobus solfataricus studied by theoretical computation and site-directed mutagenesisBinding modes of three inhibitors 8CA, F8A and I4A to A-FABP studied based on molecular dynamics simulationProbing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy MethodsRational Structure-Based Rescaffolding Approach to De Novo Design of Interleukin 10 (IL-10) Receptor-1 MimeticsCharacterization 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 DockingUnveiling the gating mechanism of ECF transporter RibUSoftware and resources for computational medicinal chemistryExploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics StudyDevelopment of QSAR-Improved Statistical Potential for the Structure-Based Analysis of ProteinPeptide Binding Affinities.Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsMolecular mechanism of carbon nanotube to activate Subtilisin Carlsberg in polar and non-polar organic mediaMolecular modeling to provide insight into the substrate binding and catalytic mechanism of human biliverdin-IXα reductaseMolecular docking of (5E)-3-(2-aminoethyl)-5-(2- thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme.Effects of organic solvents and substrate binding on trypsin in acetonitrile and hexane media.Water-membrane partition thermodynamics of an amphiphilic lipopeptide: an enthalpy-driven hydrophobic effect.Synthesis, structure and molecular modelling of anionic carbosilane dendrimers.Computational delineation of tyrosyl-substrate recognition and catalytic landscapes by the epidermal growth factor receptor tyrosine kinase domain.Probing immobilization mechanism of alpha-chymotrypsin onto carbon nanotube in organic media by molecular dynamics simulation.Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.Oxetane locked thymidine in the Dickerson-Drew dodecamer causes local base pairing distortions -- an NMR structure and hydration study.Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex.Validating CHARMM parameters and exploring charge distribution rules in structure-based drug designBEAR, a novel virtual screening methodology for drug discovery.Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.Molecular recognition of β-O-GlcNAc glycopeptides by a lectin-like receptor: binding modulation by the underlying Ser or Thr amino acids.
P2860
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P2860
Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.
description
2001 nî lūn-bûn
@nan
2001年の論文
@ja
2001年学术文章
@wuu
2001年学术文章
@zh
2001年学术文章
@zh-cn
2001年学术文章
@zh-hans
2001年学术文章
@zh-my
2001年学术文章
@zh-sg
2001年學術文章
@yue
2001年學術文章
@zh-hant
name
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@en
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@nl
type
label
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@en
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@nl
prefLabel
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@en
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@nl
P2093
P356
P1476
Use of MM-PBSA in reproducing ...... virenz by docking and MM-PBSA.
@en
P2093
P304
P356
10.1021/JA003834Q
P407
P577
2001-06-01T00:00:00Z