The importance of the quaternary structure to represent conformational ensembles of the major Mycobacterium tuberculosis drug target

An overview on crystal structures of InhA protein: Apo-form, in complex with its natural ligands and inhibitors

(2018) Aurélien Chollet et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis

(2017) Daniel J. Shaw et al.   Chemical Science

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

(2017) M. Amaral et al.   Nature Communications

Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations

(2017) Mauro Bringas et al.   Scientific Reports

Molecular dynamics-based investigation of InhA substrate binding loop for diverse biological activity of direct InhA inhibitors

(2016) Vivek Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA

(2015) Cheng-Tsung Lai et al.   BIOCHEMISTRY

Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations

(2015) Benjamin Merget et al.   PLoS One

Protein conformational plasticity and complex ligand-binding kinetics explored by atomistic simulations and Markov models

(2015) Nuria Plattner et al.   Nature Communications

Molecular Dynamics Simulation Study of Conformational Changes of Transcription Factor TFIIS during RNA Polymerase II Transcriptional Arrest and Reactivation

(2014) Changsun Eun et al.   PLoS One

Protein Flexibility Facilitates Quaternary Structure Assembly and Evolution

(2014) Joseph A. Marsh et al.   PLOS BIOLOGY

Protein Complexes Are under Evolutionary Selection to Assemble via Ordered Pathways

(2013) Joseph A. Marsh et al.   CELL

Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

(2013) Ivani Pauli et al.   Journal of Chemical Information and Modeling

Impact of Mutations on the Allosteric Conformational Equilibrium

(2012) Patrick Weinkam et al.   JOURNAL OF MOLECULAR BIOLOGY

Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations

(2011) Elisangela ML Cohen et al.   BMC GENOMICS

Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study

(2011) André L. P. da Costa et al.   JOURNAL OF MOLECULAR MODELING

Protein stability, flexibility and function

(2010) Kaare Teilum et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations

(2010) Auradee Punkvang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Molecular basis for triclosan activity involves a flipping loop in the active site

(2009) Xiayang Qiu et al.   PROTEIN SCIENCE