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Prashant Kumar Gupta
Prashant Kumar Gupta
Ph.D., University of Basel, Currently Post-doc at Bar-Ilan university, Israel
Verified email at biu.ac.il
Title
Cited by
Cited by
Year
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size
MK Krystel El Hage, Florent Hédin, Prashant K Gupta, Markus Meuwly
elife 7, e35560, 2018
752018
Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro
S Zev, K Raz, R Schwartz, R Tarabeh, PK Gupta, DT Major
Journal of chemical information and modeling 61 (6), 2957-2966, 2021
582021
Dynamics and vibrational spectroscopy of water at hydroxylated silica surface
PK Gupta, M Meuwly
Faraday Discussion 2013, 167, 329-346, 2013
352013
Enzymatic control of product distribution in terpene synthases: insights from multiscale simulations
K Raz, S Levi, PK Gupta, DT Major
Current Opinion in Biotechnology 65, 248-258, 2020
292020
Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces
KE Hage, PK Gupta, RJ Bemish, M Meuwly
J. Phys. Chem. Lett. 8, 4600 - 4607, 2017
282017
Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces
PK Gupta, M Meuwly
The Journal of Physical Chemistry B 116 (35), 10951-10959, 2012
202012
Response to comment on'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
K El Hage, F Hedin, PK Gupta, M Meuwly, M Karplus
Elife 8, e45318, 2019
152019
A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry
S Zev, PK Gupta, E Pahima, DT Major
J. Chem. Theory Comput. 18 (1), 167-178, 2022
132022
Terahertz Spectra of Microsolvated Ions: Do They Reveal Bulk Solvation Properties?
PK Gupta, P Schienbein, J Daru, D Marx
J. Phys. Chem. Lett. 10 (3), 393-398, 2019
92019
Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute–solvent couplings of glycine in water
PK Gupta, A Esser, H Forbert, D Marx
Physical Chemistry Chemical Physics 21, 4975-4987, 2019
92019
Ligand and interfacial dynamics in a homodimeric hemoglobin
PK Gupta, M Meuwly
Structural Dynamics 3 (1), 012003, 2016
82016
Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography
PK Gupta, M Meuwly
ChemPhysChem 17, 2938-2944, 2016
42016
Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?
A Nandi, G Molpeceres, PK Gupta, DT Major, J Kästner, JML Martin, ...
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2022
32022
Restricting Solvation to Two Dimensions: Soft-Landing of Microsolvated Ions on Inert Surfaces
J Daru, PK Gupta, D Marx
The journal of physical chemistry letters 10 (4), 831-835, 2019
12019
VWD domain stabilization by autocatalytic Asp‐Pro cleavage
N Yeshaya, PK Gupta, O Dym, D Morgenstern, DT Major, D Fass
Protein Science 33 (3), e4929, 2024
2024
Multistate multiscale docking study of the hydrolysis of toxic nerve agents by phosphotriesterase
PK Gupta, N Tarannam, S Zev, DT Major
Electronic structure 5 (3), 2023
2023
Origin of Catalysis by Nitroalkane Oxidase
DT Major, PK Gupta, J Gao
J. Phys. Chem. B 127 (1), 151-162, 2022
2022
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