Y. Shyma Mary

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Y. Sheena Mary, Y. Shyma Mary · Journal of Molecular Liquids · 2021 · 70 citations · Full text

Molecular Docking, Medicinal Chemistry, Medicine +11

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations

Y. Sheena Mary, Y. Shyma Mary · Journal of Molecular Liquids · 2021 · 67 citations

Biochemistry, Reactivity Study, Natural Sciences +7

An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

G. Venkatesh, Yudibeth Sixto‐López, P. Vennila et al. · Journal of Molecular Structure · 2022 · 65 citations

Biochemistry, Natural Sciences, Cluster Chemistry +5

DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis

Zakir Ullah, Bilal Mustafa, Hyun Jee Kim et al. · Journal of Molecular Liquids · 2022 · 59 citations

Chemical Engineering, Engineering, Chemisorption +7

Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs

Y. Sheena Mary, Gözde Yalçın, Y. Shyma Mary et al. · Chemical Papers · 2020 · 58 citations

Organic Charge-transfer Compound, Engineering, Mechanical Studies +9