Aayush Gupta, PhD

Aayush Gupta, PhD

Computational & Quantum Chemist | Protein Biophysicist | Drug Discoverer | Machine Learner | Enterpreneur

Publications

Academic Publications

  1. Gupta, Aayush, Dey, Souvik, Hicks, Alan, Zhou, Huan-Xiang (2022). Artificial intelligence guided conformational mining of intrinsically disordered proteins. Nature Commununications Biol, 5, 610. [PDF]

  2. Gupta, Aayush and Zhou, Huan-Xiang (2021). A Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening, Journal of Chemical Information and Modeling, 61, 9, 4236-4244. [PDF]

  3. Gupta, Aayush and Zhou, Huan-Xiang (2020). Profiling SARS-CoV-2 main protease (MPRO) binding to repurposed drugs using molecular dynamics simulations in classical and neural network-trained force fields. ACS Combinatorial Science. 22(12), 826-832. [PDF]

  4. Gupta, Aayush and Arora, Jyotsna S. (2017). DFT evidence of unforeseen bending in linearly fused polycyclic rings of Hexasilabenzenoids. Computational and Theoretical Chemistry, 1099, 87-91. [PDF]

Presentation and Posters

  1. Gupta, Aayush, Oral Presentation, ACS Meeting, San Francisco, USA. (Apr’17).
  2. Gupta, Aayush, Poster Presentation, “Modelling of CO2 Reduction in Ionic Liquid Catalysed by Oxygen” Annual Midwest Theoretical Conference, East Lansing, MI, USA (Jun’17).