Rahul Singh

Editorial Board Member

Name: Rahul Singh

Designation: Researcher

Affiliation:
Academy of Scientific and Innovative Research (AcSIR),
CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT),
Palampur, Himachal Pradesh, India

Institutional Address:
Academic Building, Room No. 202,
CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT),
Palampur, Himachal Pradesh 176061, India

Email: ✉️ [email protected]

Academic Profiles:

 

Professional Overview

Rahul Singh is a researcher affiliated with the Academy of Scientific and Innovative Research (AcSIR) and the CSIR-Institute of Himalayan Bioresource Technology (CSIR-IHBT), Palampur, India. His research lies at the intersection of computational biophysics, structural bioinformatics, artificial intelligence, machine learning, and computational drug discovery.

His work focuses particularly on understanding drug-resistance mechanisms and identifying potential therapeutic candidates against multidrug-resistant and extensively drug-resistant Mycobacterium tuberculosis. His research combines molecular modelling, free-energy calculations, structural bioinformatics, and AI-integrated computational approaches to investigate biomolecular interactions and support antimicrobial drug discovery.

He has experience with molecular docking, molecular dynamics simulations, MM/PBSA, absolute binding free-energy calculations, steered molecular dynamics, density functional theory, virtual screening, drug-resistance mutation analysis, and structural bioinformatics. His research also involves the identification and characterization of natural product-derived therapeutic candidates.

Research Interests

  • Machine Learning and Artificial Intelligence
  • Computational Biophysics
  • Structural Bioinformatics
  • Computational Drug Discovery
  • Molecular Docking and Virtual Screening
  • Molecular Dynamics Simulations
  • Free-Energy Calculations
  • Drug-Resistance Mutation Analysis
  • Antimicrobial Drug Discovery
  • Tuberculosis and Drug Resistance
  • Natural Product-Based Drug Discovery
  • Computational Biology

Academic Qualifications

  • Ph.D. in Biological Sciences – Academy of Scientific and Innovative Research (AcSIR), Campus CSIR-IHBT, Palampur – Thesis submitted, awaiting defense
  • Master of Technology (M.Tech.) in Bioinformatics – Integral University, Lucknow, Uttar Pradesh, 2019 – First Division with Honors
  • Bachelor of Technology (B.Tech.) in Biotechnology – Dr. A.P.J. Abdul Kalam Technical University, Uttar Pradesh, 2017 – First Division

Research and Professional Experience

  • Researcher / Doctoral Researcher – AcSIR, Campus CSIR-IHBT, Palampur
  • Project Assistant – CSIR-Institute of Himalayan Bioresource Technology, Palampur – 2021–2022
  • Project Assistant – CSIR-Institute of Himalayan Bioresource Technology, Palampur – 2019–2020
  • Industrial Trainee – Institute of Biological Sciences, Lucknow – 2017
  • Summer Trainee – Government Plant Tissue Culture Laboratory, Department of Horticulture and Food Processing, Lucknow – 2016
  • Industrial Trainee – Cytogene Research and Development, Lucknow – 2015

Research and Technical Expertise

  • Molecular Docking
  • Molecular Dynamics Simulations
  • MM/PBSA Analysis
  • Absolute Binding Free-Energy Calculations
  • Steered Molecular Dynamics
  • Density Functional Theory Calculations
  • Structural Bioinformatics
  • Drug-Resistance Mutation Analysis
  • Virtual Screening
  • SAXS Data Analysis
  • Artificial Intelligence and Machine Learning Applications in Drug Discovery
  • GROMACS and AMBER
  • AutoDock
  • AlphaFold
  • PyMOL
  • Linux and High-Performance Computing

Research and Scholarly Contributions

Rahul Singh's scholarly work focuses on computational approaches to understanding biomolecular systems and identifying potential therapeutic molecules. A major area of his research involves deciphering resistance mechanisms in multidrug-resistant and extensively drug-resistant Mycobacterium tuberculosis and applying computational methods to antimicrobial drug discovery.

His research integrates molecular docking, molecular dynamics, binding free-energy calculations, structural analysis, density functional theory, and AI-assisted computational approaches. He has also contributed to interdisciplinary research involving bioinformatics, biotechnology, molecular surveillance, natural products, and biological data analysis.

According to the curriculum vitae provided, his scholarly record includes approximately 40 publications, more than 2,600 citations, and an h-index of 28.

Editorial Roles

  • Academic Editor – PLOS Computational Biology
  • Associate Editor – Future Journal of Pharmaceutical Sciences
  • Editorial Board Member – CNS Neuroscience & Therapeutics
  • Academic Editor – International Journal of Microbiology

Peer-Review Service

Rahul Singh has served as a peer reviewer for journals covering computational biology, pharmacology, toxicology, biomedicine, food science, molecular biology, infectious diseases, and related biomedical disciplines, including:

  • Biochemical and Biophysical Research Communications
  • Biomedicine & Pharmacotherapy
  • Chemico-Biological Interactions
  • Computational Biology and Chemistry
  • Computers in Biology and Medicine
  • Food Bioscience
  • Food Chemistry Advances
  • Food Chemistry: X
  • Heliyon
  • International Journal of Biological Macromolecules
  • Journal of the Indian Chemical Society
  • Life Sciences
  • Pesticide Biochemistry and Physiology
  • Pharmaceutical Science Advances
  • Pharmacological Research – Natural Products
  • Tuberculosis
  • PLOS ONE
  • Scientific Reports
  • 3 Biotech
  • Cell Biology International
  • Frontiers in Medicine
  • Journal of Molecular Structure
  • Infection, Genetics and Evolution
  • Frontiers in Pharmacology
  • Frontiers in Nutrition

He was also nominated by the Program Chair Committee of SIMBIOCHEM 2025 to serve as a reviewer for the 1st SIMBIOCHEM Workshop at EurIPS 2025, Copenhagen, Denmark.

Research Projects and Interdisciplinary Experience

  • Contributed to the CSIR-funded project on testing, diagnosis, and molecular and digital surveillance of COVID-19
  • Worked as Project Assistant-II under the CSIR-Aroma Mission
  • Experience in bioinformatics-based analysis of plant species and phylogenetic relationships
  • Training in plant tissue culture, micropropagation, and preparation of culture media
  • Laboratory experience involving immunological techniques and biotechnology research

Awards and Recognition

  • ICMR Senior Research Fellowship (ICMR-SRF) – Awarded by the Indian Council of Medical Research, New Delhi, for tuberculosis research during Ph.D.
  • UPSEE 2013 – Secured 101st rank in the Uttar Pradesh State Entrance Examination for B.Tech. admission
  • Student of the Year 2009 Award – 5th Trans Yamuna Public School Federation, Delhi

Last Updated: 12 September 2026