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Elucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulations

Elucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulations

http://www.wikidata.org/entity/Q24654012

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Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors HIV-1 Antiretroviral Drug Resistance Mutations in Treatment Naïve and Experienced Panamanian Subjects: Impact on National Use of EFV-Based Schemes Molecular dynamics study of HIV-1 RT-DNA-nevirapine complexes explains NNRTI inhibition and resistance by connection mutations The intrinsic dynamics of enzymes plays a dominant role in determining the structural changes induced upon inhibitor binding Investigating the mutation resistance of nonnucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations.Global Conformational Dynamics of HIV-1 Reverse Transcriptase Bound to Non-Nucleoside Inhibitors.Biophysical Insights into the Inhibitory Mechanism of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.The mechanical properties of PCNA: implications for the loading and function of a DNA sliding clamp.Mechanism of allosteric inhibition of HIV-1 reverse transcriptase revealed by single-molecule and ensemble fluorescence.Allosteric suppression of HIV-1 reverse transcriptase structural dynamics upon inhibitor binding Exploring PHD fingers and H3K4me0 interactions with molecular dynamics simulations and binding free energy calculations: AIRE-PHD1, a comparative study.Predictive power of molecular dynamics receptor structures in virtual screening.Computational study on the inhibitor binding mode and allosteric regulation mechanism in hepatitis C virus NS3/4A protein Dynamic mechanisms for pre-miRNA binding and export by Exportin-5.The HEPT Analogue WPR-6 Is Active against a Broad Spectrum of Nonnucleoside Reverse Transcriptase Drug-Resistant HIV-1 Strains of Different Serotypes.Computational Study of the Binding Mechanism of Actin-Depolymerizing Factor 1 with Actin in Arabidopsis thaliana Modeling molecular kinetics with tICA and the kernel trick The (5Z)-5-Pentacosenoic and 5-Pentacosynoic Acids Inhibit the HIV-1 Reverse Transcriptase.Protein-mediated antagonism between HIV reverse transcriptase ligands nevirapine and MgATP.Conformational Plasticity of the NNRTI-Binding Pocket in HIV-1 Reverse Transcriptase: A Fluorine Nuclear Magnetic Resonance Study.Solution characterization of [methyl-(13)C]methionine HIV-1 reverse transcriptase by NMR spectroscopy Dynamics: the missing link between structure and function of the viral RNA-dependent RNA polymerase?Discovery of novel inhibitors of HIV-1 reverse transcriptase through virtual screening of experimental and theoretical ensembles.From base pair to bedside: molecular simulation and the translation of genomics to personalized medicine.Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations.Identification of drivers for the metamorphic transition of HIV-1 reverse transcriptase.Introducing catastrophe-QSAR. Application on modeling molecular mechanisms of pyridinone derivative-type HIV non-nucleoside reverse transcriptase inhibitors.Perspective: Markov models for long-timescale biomolecular dynamics.Allosteric-activation mechanism of BK channel gating ring triggered by calcium ions.Structural features of the regulatory ACT domain of phenylalanine hydroxylase.Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition.Understanding the molecular basis of MK2-p38α signaling complex assembly: insights into protein-protein interaction by molecular dynamics and free energy studies.Multiple drugs and multiple targets: an analysis of the electrostatic determinants of binding between non-nucleoside HIV-1 reverse transcriptase inhibitors and variants of HIV-1 RT.Comparison of the non-nucleoside reverse transcriptase inhibitor lersivirine with its pyrazole and imidazole isomers.HIV Reverse Transcriptase Inhibitors Molecular Dynamics Reveal that isoDGR-Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation Molecular Dynamics Reveal that isoDGR-Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation

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Elucidating the inhibition mechanism of HIV-1 non-nucleoside reverse transcriptase inhibitors through multicopy molecular dynamics simulations

http://www.wikidata.org/entity/Q24654012

description

2009 nî lūn-bûn

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2009 թուականի Մարտին հրատարակուած գիտական յօդուած

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2009 թվականի մարտին հրատարակված գիտական հոդված

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2009年の論文

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2009年論文

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Journal of Molecular Biology

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Elucidating the inhibition mec ...... molecular dynamics simulations

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Anthony Ivetac

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P2860

Projections of global mortality and burden of disease from 2002 to 2030

Canonical dynamics: Equilibrium phase-space distributions

The RNA polymerase "switch region" is a target for inhibitors

Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding

The structure of unliganded reverse transcriptase from the human immunodeficiency virus type 1

High resolution structures of HIV-1 RT from four RT-inhibitor complexes

Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors

Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant

Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance

Structure of a covalently trapped catalytic complex of HIV-1 reverse transcriptase: implications for drug resistance

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