C. Kalaiarasi

发表

Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors

P. Kumaradhas, S. Manjula, C. Kalaiarasi, 2019, RSC advances.

The effect of genotype variation and M423 resistance mutations to the binding of phosphonomidate-based inhibitor IDX17119 with the thumb-II domain of Hepatitis C virus RdRp: an integrated molecular dynamics and binding free energy study

P. Kumaradhas, S. Manjula, C. Kalaiarasi, 2022, Molecular Simulation.

Synthesis and Antibacterial Activity of New N‐Substituted Hexahydroquinolinone Derivatives and X‐Ray Crystallographic Studies

P. Kumaradhas, A. Lalitha, P. Vadivel, 2020 .

Synthesis and structural characterization of facile ruthenium(II) hydrazone complexes: Efficient catalysts in α-alkylation of ketones with primary alcohols via hydrogen auto transfer

P. Viswanathamurthi, K. Murugan, C. Kalaiarasi, 2020 .

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study.

P. Kumaradhas, M. Pavan, C. Kalaiarasi, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis

P. Kumaradhas, K. Saravanan, C. Kalaiarasi, 2017, Journal of biomolecular structure & dynamics.

Supramolecular architectures, Hirshfeld surface analysis of 2-Amino 4-methyl pyridinium 4 amino salicylate and 2-Amino 4-methyl pyridinium 5 chloro salicylate

P. Kumaradhas, C. Kalaiarasi, S. Suganya, 2021 .

Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole.

K. Poomani, R. Gonnade, V. R. Hathwar, 2019, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study

P. Kumaradhas, M. Pavan, V. R. Hathwar, 2018, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials.

Investigation of bond topological and electrostatic properties of plumbagin molecule: An experimental and theoretical charge density study

R. Gonnade, P. Kumaradhas, V. R. Hathwar, 2020 .

One-pot synthesis of benzo[4,5]imidazo[1,2-c]quinazolin-6(5H)-ones under catalyst-free conditions and their X-ray crystallographic studies

P. Kumaradhas, A. Lalitha, C. Kalaiarasi, 2021 .

Crystal structure and theoretical charge density studies of dilantin molecule

P. Kumaradhas, M. Pavan, C. Kalaiarasi, 2018, Journal of Molecular Structure.