Analysis of binding residues between scorpion neurotoxins and D2 dopamine receptor: A computational docking study. - C. Sudandiradoss; C. George Priya Doss; R. Rajasekaran; Rituraj Purohit; K. Ramanathan; Rao Sethumadhavan (Comput. Biol. Medicine, 2008)

Identification and structural comparison of deleterious mutations in nsSNPs of ABL1 gene in chronic myeloid leukemia: A bio-informatics study. - C. George Priya Doss; C. Sudandiradoss; R. Rajasekaran; Rituraj Purohit; K. Ramanathan; Rao Sethumadhavan (J. Biomed. Informatics, 2008)

Use of Long Term Molecular Dynamics Simulation in Predicting Cancer Associated SNPs. - Ambuj Kumar; Rituraj Purohit (PLoS Comput. Biol., 2014)

Structural based study to identify new potential inhibitors for dual specificity tyrosine-phosphorylation- regulated kinase. - Vijay Kumar Bhardwaj; Rahul Singh; Jatin Sharma; Pralay Das; Rituraj Purohit (Comput. Methods Programs Biomed., 2020)

Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs. - Vijay Kumar Bhardwaj; Rahul Singh; Pralay Das; Rituraj Purohit (Comput. Biol. Medicine, 2021)

A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2. - Rahul Singh; Vijay Kumar Bhardwaj; Pralay Das; Rituraj Purohit (Comput. Biol. Medicine, 2021)

Potential of turmeric-derived compounds against RNA-dependent RNA polymerase of SARS-CoV-2: An in-silico approach. - Rahul Singh; Vijay Kumar Bhardwaj; Rituraj Purohit (Comput. Biol. Medicine, 2021)

Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors. - Rahul Singh; Vijay Kumar Bhardwaj; Jatin Sharma; Dinesh Kumar; Rituraj Purohit (Comput. Biol. Medicine, 2021)

Immuno-informatics analysis predicts B and T cell consensus epitopes for designing peptide vaccine against SARS-CoV-2 with 99.82% global population coverage. - Priyank Shukla; Preeti Pandey; Bodhayan Prasad; Tony Robinson; Rituraj Purohit; Leon G. D'cruz; Murtaza M. Tambuwala; Ankur Mutreja; Jim Harkin; Taranjit Singh Rai; Elaine K. Murray; David S. Gibson; et al. (Briefings Bioinform., 2022)

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations. - Rahul Singh; Vijay Kumar Bhardwaj; Pralay Das; Dhananjay Bhattacherjee; Grigory V. Zyryanov; Rituraj Purohit (Comput. Biol. Medicine, 2022)

Computational analysis of protein-ligand interaction by targeting a cell cycle restrainer. - Rahul Singh; Rituraj Purohit (Comput. Methods Programs Biomed., 2023)

Profiling the disintegration of BRPs released by massive wasp stings using serratiopeptidase: An in-silico insight. - Ankita Dhiman; Rituraj Purohit (Comput. Biol. Medicine, 2023)

Refining the Trapping of Therapeutic Agent Silybin A in Functionalized β- and γ-Cyclodextrin Cavitands for Improved Supramolecular Complexation. - Pramod Kumar; Rituraj Purohit (J. Chem. Inf. Model., 2025)