Puneet Kumar
Khalifa University, Indian Institute of Technology Roorkee, Indian Institute of Information Technology Allahabad
0000-0002-3491-8624
About
I hold a degree in Biomedical Engineering and have developed into a Computational Biologist through years of interdisciplinary research and hands-on scientific experience. My work lies at the intersection of computational chemistry, structural biology, and drug discovery, where I integrate physics-based simulations with data-driven approaches to understand biomolecular mechanisms and accelerate therapeutic design.
My expertise includes molecular dynamics simulations using platforms such as GROMACS and Desmond, advanced free energy methodologies including QM/MM calculations, free energy perturbation (FEP), and metadynamics, as well as both structure- and ligand-based drug design strategies. I also apply machine learning techniques for QSAR modeling, virtual screening, and predictive analysis to identify and optimize novel therapeutic candidates.
A central focus of my research has been the investigation of protein conformational dynamics and their implications in disease biology, particularly in inflammation and cancer. By combining computational predictions with experimental validation, I aim to bridge the gap between in silico discovery and translational biomedical research. My broader scientific interests include uncovering molecular determinants of drug efficacy and resistance, understanding allosteric regulation, and developing integrative computational pipelines for rational drug discovery.
Employment
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Khalifa University Post Doctoral Fellow2026 - Present
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Indian Institute of Technology Roorkee Project Scientist2024 - 2026
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Indian Institute of Technology Roorkee Research Scholar2018 - 2024
Education
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Indian Institute of Information Technology Allahabad Biomedical Engineering2013 - 2018
Projects & Funding
Projects & funding information is unavailable.
Publications (13)
- AI in designing novel cancer treatments Save
- An in-silico study reveals that a C-terminal fragment of the adhesion protein Fibulin7 (Fbln7-C) regulates the activation of integrin α5β1 through dynamics of VWA and the hybrid domain in the β1 subunit Save
- Fibulin-7 and its bioactive fragments: emerging immunomodulatory roles in disease Save
- The neuroprotective role of chlorogenic acid and Fisetin in differentiated neuronal cell line-SHSY5Y against amyloid-β-induced neurotoxicity Save
- Unraveling the molecular basis for effective regulation of integrin α5β1 for enhanced therapeutic interventions Save
- Integrins a5b1 and avb3 Differentially Participate in the Recruitment and Reprogramming of Tumor-associated Macrophages in the In Vitro and In Vivo Models of Breast Tumor Save
- In silico identification and characterization of small-molecule inhibitors specific to RhoG/Rac1 signaling pathway Save
- A C-terminal fragment of adhesion protein fibulin-7 inhibits growth of murine breast tumor by regulating macrophage reprogramming Save
- Functional and therapeutic relevance of Rho GTPases in innate immune cell migration and function during inflammation: An in silico perspective Save
- A C-terminal fragment of adhesion protein Fibulin7 regulates neutrophil migration and functions and improves survival in LPS induced systemic inflammation Save