S. Sarala

发表

Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

S. Muthu, R. Sangeetha, N. Elangovan, 2022, Analytical Chemistry Letters.

Computational examination on monomeric, dimeric, trimeric structural and vibrational interactions, AIM, Hirshfeld, IGM and oxygenated solvent effect on optical properties for pyridine N-oxide

A. Irfan, S. Geetha, S. Muthu, 2022, Journal of the Indian Chemical Society.

Probing Solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using Independent Gradient Model and Hirshfeld from Wave function calculation

A. Irfan, S. Muthu, S. Geetha, 2021 .

Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity

Y. Mary, J. S. Al-Otaibi, Y. Sheena Mary, 2021, Journal of biomolecular structure & dynamics.

Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies

K. S. Resmi, Y. Mary, Y. Mary, 2021, Journal of Molecular Modeling.

Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

Y. Mary, Y. Mary, A. Rad, 2021, Journal of Molecular Liquids.

Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule

A. Irfan, S. Muthu, S. Geetha, 2021 .

MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide

A. Rad, Y. Sheena Mary, Y. Shyma Mary, 2021, Analytical Chemistry Letters.

Comparative pharmacognostic study of Inula racemosa Hook. f. and its adulterant Coffea travancorensis Wight & Arn .

R. Balakrishnan, P. Ramakrishnan, S. Sarala, 2012 .

Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method

S. Muthu, N. Kanagathara, M. Sathish, 2021 .

Vibrational spectra and Wavefunction investigation for antidepressant drug of Amoxapine based on quantum computational studies

S. Muthu, S. Geetha, Fazilath Basha Asif, 2021 .

Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives

A. Irfan, S. Geetha, S. Muthu, 2021, Journal of Molecular Modeling.