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Rupesh Agarwal
Rupesh Agarwal
Ph.D., Scientist, Relay Therapeutics
Verified email at vols.utk.edu - Homepage
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Cited by
Year
Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19
A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ...
Journal of chemical information and modeling 60 (12), 5832-5852, 2020
1562020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ...
Proceedings of the 11th ACM International Conference on Bioinformatics …, 2020
712020
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor
J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ...
ACS Pharmacology & Translational Science 5 (4), 255-265, 2022
222022
Speed vs accuracy: Effect on ligand pose accuracy of varying box size and exhaustiveness in AutoDock Vina
R Agarwal, JC Smith
Molecular Informatics 42 (2), 2200188, 2023
142023
Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides
MP Aranha, TA Penfound, JA Spencer, R Agarwal, J Baudry, JB Dale, ...
Journal of Biological Chemistry 295 (12), 3826-3836, 2020
132020
Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa
R Agarwal, BA Bensing, D Mi, PN Vinson, J Baudry, TM Iverson, JC Smith
Biochemical Journal 477 (19), 3695-3707, 2020
102020
Selectivity and engineering of the sialoglycan-binding spectrum in Siglec-like adhesins
BA Bensing, LV Loukachevitch, R Agarwal, I Yamakawa, K Luong, ...
bioRxiv, 796912, 2019
102019
SARS-CoV2 billion-compound docking
DM Rogers, R Agarwal, JV Vermaas, MD Smith, RT Rajeshwar, C Cooper, ...
Scientific Data 10 (1), 173, 2023
82023
A model for the signal initiation complex between Arrestin-3 and the Src family kinase Fgr
I Perez, S Berndt, R Agarwal, MA Castro, SA Vishnivetskiy, JC Smith, ...
Journal of molecular biology 434 (2), 167400, 2022
82022
Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap
R Agarwal, MD Smith, JC Smith
Journal of Chemical Theory and Computation 16 (4), 2529-2540, 2020
82020
Deletion of GOLGA2P3Y but not GOLGA2P2Y is a risk factor for oligozoospermia
S Sen, R Agarwal, P Ambulkar, I Hinduja, K Zaveri, J Gokral, A Pal, ...
Reproductive biomedicine online 32 (2), 218-224, 2016
72016
Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes
JA Spencer, T Penfound, S Salehi, MP Aranha, LE Wade, R Agarwal, ...
Vaccine 39 (12), 1773-1779, 2021
62021
Mesophilic pyrophosphatase function at high temperature: a molecular dynamics simulation study
R Agarwal, UR Shrestha, XQ Chu, L Petridis, JC Smith
Biophysical Journal 119 (1), 142-150, 2020
52020
Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation
BA Bensing, HE Stubbs, R Agarwal, I Yamakawa, K Luong, ...
Nature Communications 13 (1), 2753, 2022
42022
Molecular Dynamics Analysis of The Binding of Human Interleukin‐6 with Interleukin‐6 α‐Receptor
M Gupta, K Ha, R Agarwal, LD Quarles, JC Smith
Proteins: Structure, Function, and Bioinformatics, 2020
42020
SARS-CoV2 Docking Dataset
DM Rogers, J Glaser, R Agarwal, J Vermaas, M Smith, J Parks, C Cooper, ...
Oak Ridge National Lab.(ORNL), Oak Ridge, TN (United States). Oak Ridge …, 2021
32021
Structure-based identification of novel histone deacetylase 4 (HDAC4) inhibitors
R Agarwal, P Pattarawat, MR Duff, HCR Wang, J Baudry, J Smith
bioRxiv, 2022
2*2022
Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking
R Agarwal, JC Smith
Journal of Chemical Information and Modeling 63 (23), 7444-7452, 2023
12023
Mesophilic enzyme function at high temperature: molecular dynamics of hyperthermophilic and mesophilic pyrophosphatases
R Agarwal, UR Shrestha, XQ Chu, L Petridis, JC Smith
bioRxiv, 2020.03. 05.979179, 2020
12020
Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass
YY Wang, Y Wang, L Liang, MD Smith, X Meng, Y Pu, M Mazarei, ...
Green Chemistry, 2024
2024
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