Characterizing loop dynamics and ligand recognition in human- and avian-type influenza neuraminidases via generalized born molecular dynamics and end-point free energy calculations.
about
Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewMolecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases.Novel sialic acid derivatives lock open the 150-loop of an influenza A virus group-1 sialidase.Structural and functional characterization of neuraminidase-like molecule N10 derived from bat influenza A virusStructural and Functional Analysis of Laninamivir and its Octanoate Prodrug Reveals Group Specific Mechanisms for Influenza NA InhibitionStructural basis for a class of nanomolar influenza A neuraminidase inhibitorsSynthesis and evaluation of novel 3-C-alkylated-Neu5Ac2en derivatives as probes of influenza virus sialidase 150-loop flexibilityInfluenza neuraminidase operates via a nucleophilic mechanism and can be targeted by covalent inhibitorsSerendipitous discovery of a potent influenza virus a neuraminidase inhibitorSynthesis, structure and inhibitory activity of a stereoisomer of oseltamivir carboxylateImproving pandemic influenza risk assessment.Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidasePlasticity of 150-loop in influenza neuraminidase explored by Hamiltonian replica exchange molecular dynamics simulationsLocking the 150-cavity open: in silico design and verification of influenza neuraminidase inhibitorsCharacterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesignForcefield_PTM:Ab InitioCharge and AMBER Forcefield Parameters for Frequently Occurring Post-Translational ModificationsInterface dynamics explain assembly dependency of influenza neuraminidase catalytic activity.From neuraminidase inhibitors to conjugates: a step towards better anti-influenza drugs?Molecular dynamics analysis of antibody recognition and escape by human H1N1 influenza hemagglutinin.Neuraminidase inhibitor sensitivity and receptor-binding specificity of Cambodian clade 1 highly pathogenic H5N1 influenza virusComputer-based de novo designs of tripeptides as novel neuraminidase inhibitors.Multidrug-resistant pandemic (H1N1) 2009 infection in immunocompetent childMolecular-level simulation of pandemic influenza glycoproteins.Recent advances in neuraminidase inhibitor development as anti-influenza drugs.Variable ligand- and receptor-binding hot spots in key strains of influenza neuraminidase.Recent progress and challenges in the discovery of new neuraminidase inhibitors.Speed of conformational change: comparing explicit and implicit solvent molecular dynamics simulationsEquilibrium and folding simulations of NS4B H2 in pure water and water/2,2,2-trifluoroethanol mixed solvent: examination of solvation models.Emerging methods for ensemble-based virtual screening.A strategy for reducing gross errors in the generalized Born models of implicit solvation.Indolo[3,2-c]quinoline G-quadruplex stabilizers: a structural analysis of binding to the human telomeric G-quadruplex.Improving the description of salt bridge strength and geometry in a Generalized Born model.Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI).Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism.Reduced susceptibility to all neuraminidase inhibitors of influenza H1N1 viruses with haemagglutinin mutations and mutations in non-conserved residues of the neuraminidase.The significance of naturally occurring neuraminidase quasispecies of H5N1 avian influenza virus on resistance to oseltamivir: a point of concernMechanism of glycan receptor recognition and specificity switch for avian, swine, and human adapted influenza virus hemagglutinins: a molecular dynamics perspective.Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.Influenza neuraminidase: a druggable target for natural products.Computer-guided approach to access the anti-influenza activity of licorice constituents.
P2860
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P2860
Characterizing loop dynamics and ligand recognition in human- and avian-type influenza neuraminidases via generalized born molecular dynamics and end-point free energy calculations.
description
2009 nî lūn-bûn
@nan
2009 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Characterizing loop dynamics a ...... oint free energy calculations.
@ast
Characterizing loop dynamics a ...... oint free energy calculations.
@en
type
label
Characterizing loop dynamics a ...... oint free energy calculations.
@ast
Characterizing loop dynamics a ...... oint free energy calculations.
@en
prefLabel
Characterizing loop dynamics a ...... oint free energy calculations.
@ast
Characterizing loop dynamics a ...... oint free energy calculations.
@en
P2093
P2860
P356
P1476
Characterizing loop dynamics a ...... oint free energy calculations.
@en
P2093
Rommie E Amaro
Xiaolin Cheng
P2860
P304
P356
10.1021/JA8085643
P407
P577
2009-04-01T00:00:00Z