Significance of Self-contacting Asx/Glx Residues in Protein Structures: Quantum Chemical Studies and Molecular Dynamics Simulations
UniversityIndian Institute of Technology Kanpur
Year2011
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Molecular dynamics simulations of Bcl-XL protein binding to BH3 peptides and structural analysis of Bcl-2 helical-fold
UniversityIndian Institute of Technology Kanpur
Year2010
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Understanding the Superfamily of Major Intrinsic Proteins in Plants and Other Organisms using Bioinformatics Approach
UniversityIndian Institute of Technology Kanpur
Year2009
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Non-covalent interactions involving aromatic residues in biomolecules: Structural bioinformatics approach combined with quantum chemical studies and molecular dynamics simulations
UniversityIndian Institute of Technology Kanpur
Year2011
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Role of Membrane in GPCR-Peptide Recognition: Molecular Dynamics Simulation of Bombesin-Like Peptides & Exendin in DMPC Bilayers
UniversityIndian Institute of Technology Kanpur
Year2011
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Dynamics of Hydrophobic Binding Clefts in Anti-apoptotic Bcl-2 Proteins: Comparison between different Bcl-2 Homologs in apo- and complex forms
UniversityIndian Institute of Technology Kanpur
Year2014
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Understanding the Evolution, Transport, and Selectivity in Major Intrinsic Protein Superfamily: Bioinformatics Studies and Molecular Dynamics Simulations
UniversityIndian Institute of Technology Kanpur
Year2015
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NH•••N hydrogen bonds in proteins and biological significance of non-covalent interactions: Computational Studies
UniversityIndian Institute of Technology Kanpur
Year2017
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Assessing non-obligate integral membrane protein oligomerization: G-protein coupled receptors and major intrinsic proteins in focus
UniversityIndian Institute of Technology Kanpur
Year2018
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Sequence diversity and structure-function relationship in formate/nitrite transporters (FNTs): Family-wise computational studies
UniversityIndian Institute of Technology Kanpur
Year2018
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Evolution, selectivity and transport mechanism of SWEET sugar transporters: A combined bioinformatics and simulation study
UniversityIndian Institute of Technology Kanpur
Year2021
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Peptide inhibitor design for anti-apoptotic Bcl-2 proteins and mechanism of CED-4 dissociation from CED-9 in C. elegans: Computational approach
UniversityIIT-Kanpur
Year2023
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Scholarly Publications
Solvation, water permeation, and ionic selectivity of a putative model for the pore region of the voltage-gated sodium channel
Positioning and stabilization of dynorphin peptides in membrane bilayers: The mechanistic role of aromatic and basic residues revealed from comparative MD simulations