Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA

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Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA is …
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scholarly articleQ13442814

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P819ADS bibcode2015PLoSO..1044635K
P356DOI10.1371/JOURNAL.PONE.0144635
P932PMC publication ID4682841
P698PubMed publication ID26658674
P5875ResearchGate publication ID286988932

P2093author name stringVivek Kumar
M Elizabeth Sobhia
P2860cites workComparison of simple potential functions for simulating liquid waterQ26778447
Crystallographic studies on the binding of isonicotinyl-NAD adduct to wild-type and isoniazid resistant 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosisQ27646374
Crystal structure and function of the isoniazid target of Mycobacterium tuberculosisQ27730411
VMD: visual molecular dynamicsQ27860554
The Amber biomolecular simulation programsQ27860745
Comparison of multiple Amber force fields and development of improved protein backbone parametersQ27861040
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum modelsQ29616389
Transfer of a point mutation in Mycobacterium tuberculosis inhA resolves the target of isoniazid.Q53590893
Mechanisms of isoniazid resistance in Mycobacterium tuberculosis: enzymatic characterization of enoyl reductase mutants identified in isoniazid-resistant clinical isolates.Q54125830
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systemsQ56750591
Crystallographic and pre-steady-state kinetics studies on binding of NADH to wild-type and isoniazid-resistant enoyl-ACP(CoA) reductase enzymes from Mycobacterium tuberculosisQ83220663
Binding free energy calculations between bovine β-lactoglobulin and four fatty acids using the MMGBSA methodQ87424924
Structural and energetic analysis to provide insight residues of CYP2C9, 2C11 and 2E1 involved in valproic acid dehydrogenation selectivityQ87807928
inhA, a gene encoding a target for isoniazid and ethionamide in Mycobacterium tuberculosisQ29617412
Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based modelsQ30010144
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.Q30333153
What is the probability of a chance prediction of a protein structure with an rmsd of 6 A?Q30430314
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory DataQ31026348
Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent modelsQ31446320
The Protein Data Bank. A computer-based archival file for macromolecular structuresQ33464259
Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculationsQ33758074
Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactionsQ33803957
Absolute binding free energy calculations using molecular dynamics simulations with restraining potentialsQ35051978
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force FieldQ35857030
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized BornQ35948015
Contribution of dfrA and inhA mutations to the detection of isoniazid-resistant Mycobacterium tuberculosis isolatesQ37333132
Advances in the development of new tuberculosis drugs and treatment regimensQ38102921
Exploration of fluoroquinolone resistance in Streptococcus pyogenes: comparative structure analysis of wild-type and mutant DNA gyrase.Q38408892
Usefulness of Mycobacterium tuberculosis genomic mutations in the genes katG and inhA for the prediction of isoniazid resistance.Q38974750
Homology modeling and molecular dynamics simulations of Dengue virus NS2B/NS3 protease: insight into molecular interactionQ40382027
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from dockingQ41921801
Predicting peptide vaccine candidates against H1N1 influenza virus through theoretical approaches.Q42159681
Comparisons of experimental and computed protein anisotropic temperature factorsQ42630672
Molecular dynamics simulation studies of the wild-type, I21V, and I16T mutants of isoniazid-resistant Mycobacterium tuberculosis enoyl reductase (InhA) in complex with NADH: toward the understanding of NADH-InhA different affinitiesQ43203047
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue12
P407language of work or nameEnglishQ1860
P921main subjectMycobacterium tuberculosisQ130971
isoniazidQ423169
molecular dynamics simulationQ901663
P304page(s)e0144635
P577publication date2015-01-01
P1433published inPLOS OneQ564954
P1476titleMolecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA
P478volume10

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cites work (P2860)
Q90197274Analysis of mutations leading to para-aminosalicylic acid resistance in Mycobacterium tuberculosis
Q47316431Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation

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