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Aayush Gupta, PhD
Aayush Gupta, PhD
Exscientia
Verified email at exscientia.ai - Homepage
Title
Cited by
Cited by
Year
Profiling SARS-CoV-2 Main Protease (MPRO) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained …
A Gupta, HX Zhou
ACS combinatorial science 22 (12), 826-832, 2020
342020
Artificial intelligence guided conformational mining of intrinsically disordered proteins
A Gupta, S Dey, A Hicks, HX Zhou
Communications biology 5 (1), 610, 2022
252022
Machine learning-enabled pipeline for large-scale virtual drug screening
A Gupta, HX Zhou
Journal of chemical information and modeling 61 (9), 4236-4244, 2021
252021
Profiling molecular simulations of SARS-CoV-2 main protease (Mpro) binding to repurposed drugs using neural network force fields
A Gupta
12020
DFT evidence of unforeseen bending in linearly fused polycyclic rings of hexasilabenzenoids
A Gupta, JS Arora
Computational and Theoretical Chemistry 1099, 87-91, 2017
12017
Machine Learning Methods for Advancing Computational Chemistry
A Gupta, HX Zhou
University of Illinois at Chicago, 2022
2022
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