Prashant Kumar Gupta

Employment

• Bar-Ilan university Postdoctoral fellow
  2019 - Present
• Ruhr university Postdoctoral fellow
  2015 - 2018

Education

• University of Baseel Ph.D
  2010 - 2015

Projects & Funding

Projects & funding information is unavailable.

Publications (20)

• CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
  Journal of Chemical Theory and Computation 2025 DOI: 10.1021/acs.jctc.4c01691
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• Stability trends in carbocation intermediates stemming from germacrene A and hedycaryol
  Beilstein Journal of Organic Chemistry 2024 DOI: 10.3762/bjoc.20.101
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• VWD domain stabilization by autocatalytic Asp-Pro cleavage
  Protein Science 2024 DOI: 10.1002/pro.4929
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• Multistate multiscale docking study of the hydrolysis of toxic nerve agents by phosphotriesterase
  Electronic Structure 2023 DOI: 10.1088/2516-1075/acdf33
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• Origin of Catalysis by Nitroalkane Oxidase
  The Journal of Physical Chemistry B 2023 DOI: 10.1021/acs.jpcb.2c07357
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• A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry
  Journal of Chemical Theory and Computation 2022 DOI: 10.1021/acs.jctc.1c00746
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• Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro
  Journal of Chemical Information and Modeling 2021 DOI: 10.1021/acs.jcim.1c00263
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• Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations
  Current Opinion in Biotechnology 2020 DOI: 10.1016/j.copbio.2020.06.002
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• Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?
  The Journal of Physical Chemistry Letters 2019 DOI: 10.1021/acs.jpclett.8b03188
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• Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute–solvent couplings of glycine in water
  Physical Chemistry Chemical Physics 2019 DOI: 10.1039/C8CP07489E
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