| Solvent-Mediated Morphology Selection of the Active Pharmaceutical Ingredient Isoniazid: Experimental and Simulation Studies D Han, T Karmakar, Z Bjelobrk, J Gong, M Parrinello Chemical Engineering Science, 2018 | 35 | 2018 |
| Molecular dynamics simulations of crystal nucleation from solution at constant chemical potential T Karmakar, PM Piaggi, M Parrinello Journal of chemical theory and computation 15 (12), 6923-6930, 2019 | 26 | 2019 |
| A cannibalistic approach to grand canonical crystal growth T Karmakar, PM Piaggi, C Perego, M Parrinello Journal of chemical theory and computation 14 (5), 2678-2683, 2018 | 21 | 2018 |
| Liquid-Liquid Critical Point in Phosphorus M Yang, T Karmakar, M Parrinello Physical Review Letters 127, 080603, 2021 | 19 | 2021 |
| Collective Variables for the Study of Crystallization T Karmakar, M Invernizzi, V Rizzi, M Parrinello Molecular Physics, 2021, 2021 | 19 | 2021 |
| Naphthalene crystal shape prediction from molecular dynamics simulations Z Bjelobrk, PM Piaggi, T Weber, T Karmakar, M Mazzotti, M Parrinello CrystEngComm 21 (21), 3280-3288, 2019 | 18 | 2019 |
| Molecular Mechanism behind Solvent Concentration-Dependent Optimal Activity of Thermomyces lanuginosus Lipase in a Biocompatible Ionic Liquid: Interfacial Activation through … S Das, T Karmakar, S Balasubramanian The Journal of Physical Chemistry B 120, 11720–11732, 2016 | 14 | 2016 |
| Proton affinity of polar amino acid sidechain analogues anchored to the outer wall of single walled carbon nanotubes TG Abi, T Karmakar, S Taraphder Computational and Theoretical Chemistry 1010, 53-66, 2013 | 14 | 2013 |
| CO2 Migration Pathways in Oxalate Decarboxylase and Clues about Its Active Site T Karmakar, G Periyasamy, S Balasubramanian The Journal of Physical Chemistry B 117 (41), 12451-12460, 2013 | 12 | 2013 |
| Solubility prediction of organic molecules with molecular dynamics simulations Z Bjelobrk, D Mendels, T Karmakar, M Parrinello, M Mazzotti Crystal Growth & Design, 2021 | 11 | 2021 |
| Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase S Roy, T Karmakar, VSP Rao, LK Nagappa, S Balasubramanian, ... Molecular Biosystems 11 (5), 1410-1424, 2015 | 11 | 2015 |
| Uncovering the role of surfactants in controlling the crystal growth of pyridoxine hydrochloride D Han, T Karmakar, F Liu, Y Wang, W Tang, J Gong Crystal Growth & Design 19 (12), 7240-7248, 2019 | 7 | 2019 |
| Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase T Karmakar, S Roy, H Balaram, MK Prakash, S Balasubramanian Journal of Chemical Information and Modeling 56 (8), 1528-1538, 2016 | 7 | 2016 |
| Elucidating the interaction of H2O2 with polar amino acids – Quantum chemical calculations T Karmakar, S Balasubramanian Chemical Physics Letter 613, 5-9, 2014 | 6 | 2014 |
| Understanding proton affinity of tyrosine sidechain in hydrophobic confinement# TG Abi, T Karmakar, S Taraphder Journal of Chemical Sciences 124, 59-63, 2012 | 6 | 2012 |
| Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations N Ansari, T Karmakar, M Parrinello Journal of chemical theory and computation 16 (8), 5279-5286, 2020 | 5 | 2020 |
| Structural basis for the hyperthermostability of an archaeal enzyme induced by succinimide formation AV Dongre, S Das, A Bellur, S Kumar, A Chandrashekarmath, T Karmakar, ... Biophysical journal 120 (17), 3732-3746, 2021 | 3 | 2021 |
| Role of W181 in modulating kinetic properties of Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase S Roy, T Karmakar, LK Nagappa, VS Prahlada Rao, S Balasubramanian, ... Proteins: Structure, Function, and Bioinformatics 84 (11), 1658-1669, 2016 | 3 | 2016 |
| Structural and dynamical correlations in PfHGXPRT oligomers: A molecular dynamics simulation study T Karmakar, S Roy, H Balaram, S Balasubramanian Journal of Biomolecular Structure and Dynamics 34 (7), 1590-1605, 2016 | 3 | 2016 |
| Collective Variables for Crystallization Simulations--from Early Developments to Recent Advances Neha, V Tiwari, S Mondal, N Kumari, T Karmakar ACS Omega 8 (1), 127-146, 2022 | 2 | 2022 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
