• Computational chemistry/biophysics associated with studying structural, thermodynamic, and kinetic properties of biomolecules and their assemblies using advanced molecular modeling techniques and methodologies; and computer-aided drug discovery approaches targeting proteins and RNAs• Conventional and enhanced-sampling molecular dynamics (MD) simulations, free energy, and quantum mechanical calculations• Method development and optimization for computational drug discovery; applications of classical and high throughput quantum mechanical calculations• Virtual screening through molecular docking and modeling techniques to discover/design and optimize small molecule drugs; structure-based and ligand-based approaches• Integrative approaches to drug development driven by kinetics and thermodynamics• Specialized in kinetics-driven drug development approaches using steered MD and potential-scaled MD simulations; prediction of kinetic parameters like ligand dissociation rate constant or residence time or unbinding time • Specialized in protein-ligand and RNA-ligand high-throughput QM-based fragment molecular orbital (FMO)calculations• Drug repurposing and ligand-based pharmacophore modeling approach • Characterizing enzyme-substrate interactions and energetics through advanced molecular docking followed by QM-based FMO calculations• Specialized in molecular modeling of modified RNAs• Extensive conventional and enhanced-sampling MD simulations and calculation of conformational properties and energetics to study the influence of post-transcriptionally and synthetically modified RNA residues on the structural and functional aspects of a wide range of nucleic acid systems• Physics-based classical force field parameter development and validations for modified and unmodified RNAs.• Calculation of nearest neighbor (NN) parameters for modified RNAs using classical and QM approaches• Studying dynamic and thermodynamic stabilities of therapeutic quadruplexes in the presence of synthetically modified nucleotides like locked nucleic acid (LNA) residues• Molecular dynamics guided flexible fitting refinement and validation for the cryo-EM maps and resolving NMR structures using NMR restraints for modified and unmodified RNAsEmail: biky2004indra@gmail.comGoogle Scholar: https://scholar.google.com/citations?user=X8q6xHEAAAAJ&hl=en