Pratibha Kumari

About

I am a researcher with strong educational background and wide experience in the field of computational chemistry, biomolecular simulations, drug discovery, and drug design. My areas of specific expertise include molecular dynamics study of protein, lipid bilayers, ion channels, and protein-nucleic acid complexes (CRISPR-Cas9) to investigate their structure, stability, and dynamics upon external perturbation (solvent and temperature) or mutation. Also, I work on the structure and ligand-based drug design using various molecular docking and machine learning methods.

Employment

• University of North Texas Health Science Center POSTDOC
  2021 - Present

Education

• Indian Institute of Technology Delhi PhD (computational chemistry)
  2014 - 2020

Projects & Funding

Projects & funding information is unavailable.

Publications (12)

• Stability of Cytoplasmic Membrane of Escherichia coli Bacteria in Aqueous and Ethanolic Environment
  Langmuir 2024 DOI: 10.1021/acs.langmuir.3c02780
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• Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate Off-Target Effects
  Journal of Chemical Information and Modeling 2023 DOI: 10.1021/acs.jcim.3c01284
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• Structural adaptations in the bovine serum albumin protein in archetypal deep eutectic solvent reline and its aqueous mixtures
  Physical Chemistry Chemical Physics 2022 DOI: 10.1039/d1cp05829k
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• Coordinated Actions of Cas9 HNH and RuvC Nuclease Domains Are Regulated by the Bridge Helix and the Target DNA Sequence
  Biochemistry 2021 DOI: 10.1021/acs.biochem.1c00354
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• How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations
  The Journal of Physical Chemistry B 2020 DOI: 10.1021/acs.jpcb.0c09873
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• DMSO induced dehydration of heterogeneous lipid bilayers and its impact on their structures
  The Journal of Chemical Physics 2019 DOI: 10.1063/1.5127852
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• Counter-effects of Ethanol and Cholesterol on the Heterogeneous PSM–POPC Lipid Membrane: A Molecular Dynamics Simulation Study
  The Journal of Physical Chemistry B 2019 DOI: 10.1021/acs.jpcb.9b07107
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• Sensitivity and Resilience of Phosphatidylcholine and Phosphatidylethanolamine Lipid Membranes against Cholinium Glycinate Biocompatible Ionic Liquid
  The Journal of Physical Chemistry B 2019 DOI: 10.1021/acs.jpcb.9b02800
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• Influence of hydration on the structure of reline deep eutectic solvent: A molecular dynamics study
  ACS omega 2018 DOI: 10.1021/acsomega.8b02447
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• Mechanistic Evaluation of Lipopolysaccharide–Alexidine Interaction Using Spectroscopic and in Silico Approaches
  ACS Infectious Diseases 2018 DOI: 10.1021/acsinfecdis.8b00087
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