J. Abellón-Ruiz‡, Kalyanashis Jana‡, A. Silale, A. M. Frey, A. Baslé, M. Trost, B. van den Berg, U. Kleinekathöfer, Nat. Commun. 2023, 14, 4714. ‡Equally contributed.
A. Acharya, Kalyanashis Jana, D. Gurvic, U. Zachariae, and Ulrich Kleinekathöfer, Biophysical J. 2023, 122, 2996-3007.
S. Krishnan R.‡, Kalyanashis Jana‡, A. H Shaji‡, K. S. Nair, A. D. Das, D. Vikraman, H. Bajaj, U. Kleinekathöfer, and K. R. Mahendran, Nat. Commun. 2022, 13 5377.
JW Vant, SLJ Lahey‡, Kalyanashis Jana‡, M Shekhar‡, D Sarkar‡, BH Munk, C. Rowley, U. Kleinekathöfer, S. Mittal, A. Singharoy. J. Chem. Inf. Model. 2020, 60, 2591-2604.
Kalyanashis Jana, R Mehra, B Dehury, TL Blundell, KP Keep, Proteins: Struct. Funct. Bioinf. 2020, 88, 1233-1250.
Structural insights into the interactions of flavin mononucleotide (FMN) and riboflavin with FMN riboswitch: a molecular dynamics simulation study. PD Wakchaure, K Jana, B Ganguly
Revealing the mechanistic pathway of cholinergic inhibition of Alzheimer's disease by donepezil: a metadynamics simulation study. S. Ghosh, Kalyanashis Jana, B. Ganguly, Phys. Chem. Chem. Phys. 2019, 21, 13578-13589
Indium-Catalyzed Denitrogenative Transannulation of Pyridotriazoles: Synthesis of Pyrido[1,2-a]indoles. D. Rawat, C. Ravi, A. Joshi, E. Suresh, Kalyanashis Jana, B. Ganguly, S. Adimurthy, Org. Lett. 2019, 21, 2043-2047
Probing the Role of Imidazopyridine and Imidazophosphorine Scaffolds To Design Novel Proton Pump Inhibitor for H+,K+‑ATPase: A DFT Study. Kalyanashis Jana, S. Ghosh, T. Bandyopadhyay and B. Ganguly, ACS Omega 2019, 4, 1311−1321.
DFT Study on Quantum Mechanical Tunneling in Tautomerization of Three-membered Rings. Kalyanashis Jana and B. Ganguly, Phys. Chem. Chem. Phys. 2018, 20 , 28049-28058.
Transformation of substituted glycals to chiral fused aromatic cores via annulative pi-extension reaction with arynes. N. Hussain, Kalyanashis Jana, B. Ganguly, and D. Mukherjee, Org. Lett. 2018, 20, 1572–1575
Stereoselective Metabolism of Omeprazole by Cytochrome P-450 C219 and 3A4: Mechanistic Insights from DFT study. Kalyanashis Jana, T. Bandyopadhyay and B. Ganguly, J. Phys. Chem. B. 2018, 122, 5765–5775.
Instant Detection of Hydrogen Cyanide Gas and Cyanide Salts in Solid Matrices and Water by the Cu(II) and Ni(II) Complexes of Intramolecularly Hydrogen Bonded Zwitterions. R. R. Nair, M. Raju, Kalyanashis Jana, D. Mandal, E. Suresh, B. Ganguly, and P. B. Chatterjee, Chem. Eur. J. 2018, 24, 10721-10731.
Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies. S. Ghosh, Kalyanashis Jana, B. Ganguly, J. Comput. Aided Mol. Des. 2018, 32, 793-807.
DFT Study To Explore the Importance of Ring Size and Effect of Solvents on the Keto–Enol Tautomerization Process of α- and β-Cyclodiones. Kalyanashis Jana, B. Ganguly, ACS Omega, 2018, 3, 8429–8439
Probing the Structural and Electronic effects on the Origin of π–facial Stereoselectivity in 1-methylphosphole 1-oxide Cycloadditions and Cyclodimerization. Surjit Bhai, Kalyanashis Jana, and B. Ganguly, ACS Omega, 2018, 3, 10945–10952.
Nitrene Insertion into an Adjacent o-Methoxy Group Followed by Nucleophilic Addition to the Heterocumulene Intermediate: Experimental and Computational Studies. S. V. Eswaran, D. Kaur, Kalyanashis Jana, K. Khamaru, S. Prabhakar, P. Raghunathan, and B. Ganguly, Tetrahedron, 2017, 73, 5280-5288.
Revealing the Importance of Linkers in K-Series Oxime Reactivators for Tabun-Inhibited AChE Using Quantum Chemical, Docking and SMD Studies. S. Ghosh, N. B. Chandar, Kalyanashis Jana, B. Ganguly, J. Comput. Aided Mol. Des. 2017, 73, 5280-5288.
Designed Inhibitors with Hetero Linkers for Gastric Proton Pump H+,K+-ATPase: Steered Molecular dynamics and Metadynamics studies. Kalyanashis Jana, T. Bandyopadhyay, and B. Ganguly, J. Mol. Graph. Model., 2017, 78, 129–138
The role of non-covalent interaction for the adsorption of CO2 and hydrocarbons with per-hydroxylated pillar[6]arene: a computational study. D. Sahu, Kalyanashis Jana, B. Ganguly, New J. Chem., 2017, 41, 12044-12051.
In silico studies with substituted adenines to achieve a remarkable stability of mispairs with thymine nucleobase. Kalyanashis Jana, B. Ganguly, New J. Chem., 2016, 40, 1807-1816.
Revealing the Mechanistic Pathway of Acid Activation of Proton Pump Inhibitors to Inhibit the Gastric Proton Pump: A DFT Study. Kalyanashis Jana, T. Bandyopadhyay, B. Ganguly, J. Phys. Chem. B, 2016, 120, 13031–13038
Role of Noncovalent Interactions in Designing Inhibitors for H+,K+‐ATPase: Combined QM and MD Based Investigations. Kalyanashis Jana, N. B. Chandar, T. Bandyopadhyay, B. Ganguly, ChemistrySelect, 2016, 1, 6847–6854.
Improved Shoot Regeneration, Salinity Tolerance and Reduced Fungal Susceptibility in Transgenic Tobacco Constitutively Expressing PR-10a Gene. P. Agarwal, M. Dabi, P. More, K. Patel, Kalyanashis Jana, P. K Agarwal, Front. Plant Sci., 2016, 7, 217.
Asymmetric Henry reaction of trifluoromethyl ketone and aldehyde using Cu(II)-complex: computational study offers the origin of enantioselectivity with varied size of catalysts. A. Das, M. K Choudhary, R. I Kureshy, Kalyanashis Jana, S. Verma, H Khan Noor-ul, SHR Abdi, H. C Bajaj, B. Ganguly Tetrahedron, 2015, 71, 5229-5237.
In Silico Studies to Explore the Mutagenic Ability of 5-Halo/Oxy/Li-Oxy-Uracil Bases with Guanine of DNA Base Pairs. Kalyanashis Jana, B. Ganguly, J. Phys. Chem. A, 2014, 118, 9753–9761.
Hydrogen Bonding Interaction between Active Methylene HydrogenAtoms and an Anion as a Binding Motif for Anion Recognition: Experimental Studies and Theoretical Rationalization. H. Agarwalla, Kalyanashis Jana, A. Maity, M. K Kesharwani, B. Ganguly, A. Das, J. Phys. Chem. A, 2014, 118, 2656–2666.