Tarak Karmakar

​

 

17. Collective Variables for the Study of Crystallization

T Karmakar, M Invernizzi, V Rizzi, M Parrinello

arXiv preprint arXiv:2101.03150, 2021 link

​

16. 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, 2020 (ASAP), link

​

15. Uncovering the Surfactants Role 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 link

​​

14. Molecular Dynamic Simulations of Crystal Nucleation from Solution at Constant Chemical Potential

T Karmakar, P M Piaggi, M Parrinello

Journal of Chemical Theory and Computation, 15 (12), 6923-6930, 2019 link

​

13. Naphthalene crystal shape prediction from molecular dynamics simulations

Z Bjelobrk, P M. Piaggi, T Weber, T Karmakar, M Mazzotti, M Parrinello

CrystEngComm, 21 (21), 3280-3288, 2019 link

​

12. 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, 204, 320-328, 2019 (selected as a cover) link

​

11. A Cannibalistic Approach to Grand Canonical Crystal Growth

T Karmakar, P Piaggi, C Perego, M Parrinello

Journal of Chemical Theory and Computation, 14(5), 2678–2683, 2018 link

​

10. Molecular Mechanism Behind Solvent Concentration Dependent Optimal Activity of Thermomyces Lanuginosus Lipase in Biocompatible Ionic Liquid: Interfacial Activation Through Arginine Switch

S Das, T Karmakar and S Balasubramanian

The Journal of Physical Chemistry B, 120 (45), 11720-11732, 2016 link

 

9. Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and its G74C/C188S Mutant: A Possible Rationale for the Reduced Activity of the Latter

T Karmakar and S Balasubramanian

The Journal of Physical Chemistry B, 120 (45), 11644-11653, 2016 link

 

8. Role of W181 in Modulating Kinetic Properties of Plasmodium falciparum Hypoxanthine Guanine Xanthine Phosphoribosyltransferase

S Roy, T Karmakar, LK Nagappa, S Balasubramanian, H Balaram

Proteins: Structure, Function, and Bioinformatics, 84, 1658-1669, 2016 link

(equal contribution)

 

7. 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, 1590-1605, 2016 link

 

6. 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 link

 

5. Slow Ligand Induced Conformational Switch Increases Catalytic Rate in Plasmodium falciparum Hypoxanthine Guanine Xanthine Phospho-ribosyltransferase

S Roy, T Karmakar, VSP Rao, LK Nagappa, S Balasubramanian, H Balaram

Molecular BioSystems, 11, 1410-1424, 2015 link

(equal contribution)

 

4. Elucidating the interaction of H2O2 with polar amino acids–Quantum chemical calculations

T Karmakar, S Balasubramanian

Chemical Physics Letters 613, 5-9, 2014 link

 

3. 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 link

 

2. 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 link

 

1. Understanding proton affinity of tyrosine sidechain in hydrophobic confinement

TG Abi, T Karmakar, S Taraphder

Journal of Chemical Sciences 124 (1), 59-63, 2012 link