Aayush Gupta

Employment

• Deepcure Senior Research Scientist
  2023 - Present
• Exscientia AI Research Scientist
  2022 - 2023
• Schrödinger Research Intern
  2019 - 2019
• Moscow Institute of Physics and Technology Visiting Research Scholar
  2015 - 2015
• Bhabha Atomic Research Centre Research Scholar
  2014 - 2015
• National Institute for Interdisciplinary Science and Technology CSIR Indian Academy of Science Summer Fellow
  2014 - 2014

Education

• University of Illinois at Chicago MS
  2016 - 2018
• Institute of Chemical Technology Undergraduate
  2012 - 2016

Projects & Funding

Projects & funding information is unavailable.

Publications (8)

• Artificial intelligence guided conformational mining of intrinsically disordered proteins
  Communications Biology 2022 DOI: 10.1038/S42003-022-03562-Y
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• Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening
  Journal of Chemical Information and Modeling 2021 DOI: 10.1021/acs.jcim.1c00710
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• 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 2020 DOI: 10.1021/acscombsci.0c00140
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• Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields
  2020 DOI: 10.26434/chemrxiv.12376094.v3
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• Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields
  2020 DOI: 10.26434/chemrxiv.12376094.v2
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• Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields
  2020 DOI: 10.26434/chemrxiv.12376094.v1
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• DFT evidence of unforeseen bending in linearly fused polycyclic rings of hexasilabenzenoids
  Computational and Theoretical Chemistry 2017 DOI: 10.1016/j.comptc.2016.11.010
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• DFT evidence of unforeseen bending in linearly fused polycyclic rings of hexasilabenzenoids
  Abstracts of Papers of the American Chemical Society 2017
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