Sreejit Soman

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of Molecular Structure.

Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents

Y. Mary, Y. Mary, Aamal A. Al-Mutairi, 2022, Polycyclic Aromatic Compounds.

DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2

Y. Mary, J. S. Al-Otaibi, Ravi Trivedi, 2022, Journal of biomolecular structure & dynamics.

Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of Molecular Structure.

Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation

J. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, 2022, Polycyclic Aromatic Compounds.

Synthesis, characterization, in vitro biological evaluation and molecular docking studies of newly synthesized mononuclear lanthanum(III) complexes of N,N'-bis(2-aminoethyl)oxamide and phenanthroline bases

P. R. Chetana, M. Dhale, Sreejit Soman, 2022, Journal of Molecular Structure.

Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations

Y. Mary, Y. Mary, N. Acharjee, 2022, Chemical Physics Letters.

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Y. Mary, Y. Mary, Sreejit Soman, 2022, Vietnam Journal of Chemistry.