Rupesh Agarwal Post−Doctoral Research Associate Contact agarwalr@ornl.gov | 865.241.6867 All Publications Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) Inhibitors Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass SARS-CoV2 Billion-Compound Docking... Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation... Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserv... Molecular dynamics analysis of the binding of human interleukin-6 with interleukin-6 α-receptor... Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa... GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 R... Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study... Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap... Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides