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Prashant Kumar Gupta

8PUBLICATIONS

10CO-AUTHORS

Biomolecular modelling and designPolymerisation mechanismsAtmospheric composition, chemistry and processesComputational chemistryHaematology

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Publications (8)

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|Feb 14, 2025

CHARMM-GUI <i>EnzyDocker</i> for Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes.

Donghyuk Suh, Renana Schwartz, Prashant Kumar Gupta

|Jun 18, 2024

Stability trends in carbocation intermediates stemming from germacrene A and hedycaryol.

Naziha Tarannam, Prashant Kumar Gupta, Shani Zev

|Dec 29, 2022

Origin of Catalysis by Nitroalkane Oxidase.

Dan Thomas Major, Prashant Kumar Gupta, Jiali Gao

|Dec 14, 2021

A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry.

Shani Zev, Prashant Kumar Gupta, Efrat Pahima

|May 28, 2021

Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro.

Shani Zev, Keren Raz, Renana Schwartz

|Jun 21, 2019

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

Krystel El Hage, Florent Hédin, Prashant K Gupta

Pageof 2

Frequent Collaborators

5 joint publications

Dan Thomas Major

2 joint publications

Janos Daru

2 joint publications

Shani Zev

1 joint publications

Krystel El Hage

1 joint publications

Florent Hédin

1 joint publications

Markus Meuwly

1 joint publications

Philipp Schienbein

1 joint publications

Naziha Tarannam

1 joint publications

Donghyuk Suh

1 joint publications

Wonpil Im

Frequent Collaborators

5 joint publications

Dan Thomas Major

2 joint publications

Janos Daru

2 joint publications

Shani Zev

1 joint publications

Krystel El Hage

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