| Issue Date | Title | Author(s) |
| 2017 | A. baumannii histone acetyl transferase Hpa2: optimization of homology modeling, analysis of protein–protein interaction and virtual screening | Tomar J.S.; Peddinti, Rama Krishna |
| 2020 | Antagonistic interaction between TTA-A2 and paclitaxel for anti-cancer effects by complex formation with T-type calcium channel | Kumari N.; Dalal V.; Kumar, Pravindra R.Manish; Rath S.N. |
| 2014 | Comparative molecular dynamics simulation studies for determining factors contributing to the thermostability of chemotaxis protein "cheY" | Paul M.; Hazra M.; Barman A.; Hazra, Saugata |
| 2020 | Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 2 | Dhankhar P.; Dalal V.; Singh V.; Tomar, Shailly; Kumar, Pravindra R.Manish |
| 2017 | Conformer and pharmacophore based identification of peptidomimetic inhibitors of Chikungunya virus NSP2 protease | Dhindwal S.; Kesari P.; Singh H.; Kumar, Pravindra R.Manish; Tomar, Shailly |
| 2020 | Exploration of interaction mechanism of tyrosol as a potent anti-inflammatory agent | Yadav T.C.; Kumar N.; Raj U.; Goel N.; Vardawaj P.K.; Prasad, Ramasare A.; Pruthi V. |
| 2021 | In silico identification and characterization of small-molecule inhibitors specific to RhoG/Rac1 signaling pathway | Dipankar P.; Kumar P.; Sarangi, Pranita P. |
| 2021 | In silico modeling revealed new insights into the mechanism of action of enzyme 2'-5'-oligoadenylate synthetase in cattle | Junghare V.; Alex R.; Baidya A.; Paul M.; Alyethodi R.R.; Sengar G.S.; Kumar S.; Singh U.; Deb R.; Hazra, Saugata |
| 2021 | In-silico screening and identification of potential inhibitors against 2Cys peroxiredoxin of Candidatus Liberibacter asiaticus | Gupta D.N.; Dalal V.; Savita B.K.; Dhankhar P.; Ghosh D.K.; Kumar, Pravindra R.Manish; Sharma, Ashwani Kumar |
| 2021 | MD simulation and MM/PBSA identifies phytochemicals as bifunctional inhibitors of SARS-CoV-2 | Sharma M.; Mahto J.K.; Dhaka P.; Neetu N.; Tomar, Shailly; Kumar, Pravindra R.Manish |
| 2019 | Molecular modeling, simulation and principal component analysis of binding of resveratrol and its analogues with DNA | Nair, Maya S.; Shukla A. |
| 2014 | NMR-based structure of anticancer drug mitoxantrone stacked with terminal base pair of DNA hexamer sequence d-(ATCGAT) 2 | Dogra S.; Awasthi P.; Tripathi S.; Pradeep T.P.; Nair, Maya S.; Barthwal, Ritu. |
| 2003 | Structure of dna hexamer sequence d-cgatcg by two-dimensional nuclear magnetic resonance spectroscopy and restrained molecular dynamics | Barthwal, Ritu.; Monica M.; Awasthi P.; Srivastava N.; Sharma U.; Kaur M.; Govil G. |
| 2021 | Synthesis, characterization, and in silico studies of 1,8-naphthyridine derivatives as potential anti-Parkinson’s agents | Ojha M.; Kumar A.; Prasun C.; Nair, Maya S.; Chaturvedi S.; Paliwal S.K.; Nain S. |
| 2021 | Understanding structure-based dynamic interactions of antihypertensive peptides extracted from food sources | Kalyan G.; Junghare V.; Bhattacharya S.; Hazra, Saugata |
