Rupesh Agarwal Post−Doctoral Research Associate Contact agarwalr@ornl.gov All Publications Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass 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