Ben Geoffrey A S

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

K. Arulaabaranam, S. Muthu, G. Mani et al. · Heliyon · 2021 · 136 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

Christina Susan Abraham, S. Muthu, Johanan Christian Prasana et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019 · 133 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug

Christina Susan Abraham, S. Muthu, Johanan Christian Prasana et al. · Computational Biology and Chemistry · 2018 · 48 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl)prop‑2‑en‑1‑one

P. Ramesh, M. Lydia Caroline, S. Muthu et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019 · 35 citations

Pharmacy, Chemistry, Medicinal Chemistry +14

Spectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase

Ben Geoffrey A S, Johanan Christian Prasana, S. Muthu et al. · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019 · 31 citations

Natural Sciences, Chemistry, Medicinal Chemistry +11