| De Novo Design of New Chemical Entities for SARS-CoV-2 Using Artificial Intelligence N Bung, SR Krishnan, G Bulusu, A Roy Future medicinal chemistry 13 (6), 575-585, 2021 | 88 | 2021 |
| Diffusion pathways of oxygen species in the phototoxic fluorescent protein Killer Red A Roy, P Carpentier, D Bourgeois, M Field Photochemical & Photobiological Sciences 9 (10), 1342-1350, 2010 | 80 | 2010 |
| Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning SR Krishnan, N Bung, G Bulusu, A Roy Journal of Chemical Information and Modeling 61 (2), 621-630, 2021 | 72 | 2021 |
| Identification of proton-transfer pathways in human carbonic anhydrase II A Roy, S Taraphder The Journal of Physical Chemistry B 111 (35), 10563-10576, 2007 | 65 | 2007 |
| De Novo Structure-Based Drug Design Using Deep Learning SR Krishnan, N Bung, SR Vangala, R Srinivasan, G Bulusu, A Roy Journal of chemical information and modeling 62 (21), 5100-5109, 2021 | 59 | 2021 |
| The nature of transient dark states in a photoactivatable fluorescent protein A Roy, MJ Field, V Adam, D Bourgeois Journal of the American Chemical Society 133 (46), 18586-18589, 2011 | 45 | 2011 |
| Network-based analysis of fatal comorbidities of COVID-19 and potential therapeutics B Chakrabarty, D Das, G Bulusu, A Roy IEEE/ACM transactions on Computational Biology and Bioinformatics 18 (4 …, 2021 | 39 | 2021 |
| Human aminolevulinate synthase structure reveals a eukaryotic-specific autoinhibitory loop regulating substrate binding and product release HJ Bailey, GA Bezerra, JR Marcero, S Padhi, WR Foster, E Rembeza, ... Nature communications 11 (1), 2813, 2020 | 37 | 2020 |
| Human hydroxymethylbilane synthase: Molecular dynamics of the pyrrole chain elongation identifies step-specific residues that cause AIP N Bung, A Roy, B Chen, D Das, M Pradhan, M Yasuda, MI New, ... Proceedings of the National Academy of Sciences 115 (17), E4071-E4080, 2018 | 34 | 2018 |
| Computing the relative stabilities and the per-residue components in protein conformational changes A Roy, A Perez, KA Dill, JL MacCallum Structure 22 (1), 168-175, 2014 | 32 | 2014 |
| Transition path sampling study of the conformational fluctuation of His-64 in human carbonic anhydrase II A Roy, S Taraphder The Journal of Physical Chemistry B 113 (37), 12555-12564, 2009 | 25 | 2009 |
| A theoretical study on the detection of proton transfer pathways in some mutants of human carbonic anhydrase II A Roy, S Taraphder The Journal of Physical Chemistry B 112 (43), 13597-13607, 2008 | 19 | 2008 |
| Proton transfer pathways in the mutant His‐64–Ala of human carbonic anhydrase II A Roy, S Taraphder Biopolymers: Original Research on Biomolecules 82 (6), 623-630, 2006 | 19 | 2006 |
| An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System N Bung, SR Krishnan, A Roy Journal of Chemical Information and Modeling 62 (11), 2685-2695, 2022 | 16 | 2022 |
| TPP riboswitch aptamer: Role of Mg2+ ions, ligand unbinding, and allostery S Padhi, M Pradhan, N Bung, A Roy, G Bulusu Journal of Molecular Graphics and Modelling 88, 282-291, 2019 | 15 | 2019 |
| Role of protein motions on proton transfer pathways in human carbonic anhydrase II A Roy, S Taraphder Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1804 (2), 352-361, 2010 | 13 | 2010 |
| pBRICS: a novel fragmentation method for explainable property prediction of drug-like small molecules SR Vangala, SR Krishnan, N Bung, R Srinivasan, A Roy Journal of Chemical Information and Modeling 63 (16), 5066-5076, 2023 | 11 | 2023 |
| Reliable method for predicting the binding affinity of RNA-small molecule interactions using machine learning SR Krishnan, A Roy, MM Gromiha Briefings in Bioinformatics 25 (2), bbae002, 2024 | 9 | 2024 |
| Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase N Bung, A Roy, UD Priyakumar, G Bulusu Physical Chemistry Chemical Physics 21 (15), 7932-7940, 2019 | 9 | 2019 |
| R-SIM: a database of binding affinities for RNA-small molecule interactions SR Krishnan, A Roy, MM Gromiha Journal of Molecular Biology 435 (14), 167914, 2023 | 8 | 2023 |
Gopalakrishnan BulusuIIIT, HyderabadEmail verificata su iiit.ac.in