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 | 75 | 2018 |
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 | 58 | 2021 |
Dynamics and vibrational spectroscopy of water at hydroxylated silica surface PK Gupta, M Meuwly Faraday Discussion 2013, 167, 329-346, 2013 | 35 | 2013 |
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 | 29 | 2020 |
Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces KE Hage, PK Gupta, RJ Bemish, M Meuwly J. Phys. Chem. Lett. 8, 4600 - 4607, 2017 | 28 | 2017 |
Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces PK Gupta, M Meuwly The Journal of Physical Chemistry B 116 (35), 10951-10959, 2012 | 20 | 2012 |
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 | 15 | 2019 |
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 | 13 | 2022 |
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 | 9 | 2019 |
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 | 9 | 2019 |
Ligand and interfacial dynamics in a homodimeric hemoglobin PK Gupta, M Meuwly Structural Dynamics 3 (1), 012003, 2016 | 8 | 2016 |
Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography PK Gupta, M Meuwly ChemPhysChem 17, 2938-2944, 2016 | 4 | 2016 |
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 | 3 | 2022 |
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 | 1 | 2019 |
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 |