| Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density … K Saravanan, C Kalaiarasi, P Kumaradhas Journal of Biomolecular Structure and Dynamics 35 (16), 3627-3647, 2017 | 30 | 2017 |
| Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study C Kalaiarasi, MS Pavan, P Kumaradhas Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 28 | 2016 |
| Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: An experimental and theoretical study S Manjula, C Kalaiarasi, MS Pavan, VR Hathwar, P Kumaradhas Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2018 | 15 | 2018 |
| Synthesis and structural characterization of facile ruthenium (II) hydrazone complexes: Efficient catalysts in α-alkylation of ketones with primary alcohols via hydrogen auto … S Vijayapritha, K Murugan, P Viswanathamurthi, P Vijayan, C Kalaiarasi Inorganica Chimica Acta 512, 119887, 2020 | 12 | 2020 |
| Crystal structure and theoretical charge density studies of dilantin molecule C Kalaiarasi, P Sangeetha, MS Pavan, P Kumaradhas Journal of Molecular Structure 1170, 105-118, 2018 | 12 | 2018 |
| Strong binding of leupeptin with TMPRSS2 protease may be an alternative to camostat and nafamostat for SARS-CoV-2 repurposed drug: Evaluation from molecular docking and … J Ramakrishnan, S Kandasamy, A Iruthayaraj, S Magudeeswaran, ... Applied Biochemistry and Biotechnology 193 (6), 1909-1923, 2021 | 10 | 2021 |
| Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole C Kalaiarasi, C George, RG Gonnade, VR Hathwar, K Poomani Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2019 | 10 | 2019 |
| Evaluation of binding and antagonism/downregulation of brilanestrant molecule in estrogen receptor-α via quantum mechanics/molecular mechanics, molecular dynamics and binding … K Chinnasamy, M Saravanan, K Poomani Journal of Biomolecular Structure and Dynamics, 2019 | 10 | 2019 |
| Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis A Iruthayaraj, K Chinnasamy, KK Jha, P Munshi, MS Pavan, ... Journal of Molecular Structure 1180, 683-697, 2019 | 8 | 2019 |
| Structure and charge density distribution of amine azide based hypergolic propellant molecules: A theoretical study G Kandhakumar, C Kalaiarasi, P Kumaradhas Canadian Journal of Chemistry 94 (2), 126-136, 2016 | 8 | 2016 |
| Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy … K Chinnasamy, M Saravanan, K Poomani Journal of Computational Chemistry 41 (2), 97-109, 2020 | 7 | 2020 |
| Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors C Kalaiarasi, S Manjula, P Kumaradhas RSC advances 9 (69), 40758-40771, 2019 | 6 | 2019 |
| Synthesis and Antibacterial Activity of New N‐Substituted Hexahydroquinolinone Derivatives and X‐Ray Crystallographic Studies N Vinoth, C Kalaiarasi, P Kumaradhas, P Vadivel, A Lalitha ChemistrySelect 5 (9), 2696-2700, 2020 | 3 | 2020 |
| Investigation of bond topological and electrostatic properties of plumbagin molecule: An experimental and theoretical charge density study C Kalaiarasi, M Sivanandam, S Suganya, G Christy, RG Gonnade, ... Journal of Molecular Structure 1220, 128714, 2020 | 2 | 2020 |
| Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective K Chinnasamy, K Poomani Structural Chemistry 31 (3), 1013-1028, 2020 | 2 | 2020 |
| Supramolecular architectures, Hirshfeld surface analysis of 2-Amino 4-methyl pyridinium 4 amino salicylate and 2-Amino 4-methyl pyridinium 5 chloro salicylate S Suresh, K Ammasai, K Chinnasamy, K Poomani Chemical Data Collections 33, 100670, 2021 | 1 | 2021 |
| 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 N Vinoth, C Kalaiarasi, P Kumaradhas, A Lalitha Journal of Molecular Structure 1232, 130037, 2021 | 1 | 2021 |
| Innovative and sustainable synthesis and structure of novel N‐substituted hexahydroacridine derivatives N Vinoth, C Kalaiarasi, A Lalitha Journal of Physical Organic Chemistry, e4604, 2024 | | 2024 |
| A Structural and In Silico Investigation of Potential CDC7 Kinase Enzyme Inhibitors M Mookkan, S Kandasamy, AB Al-Odayni, NAY Abduh, S Srinivasan, ... ACS omega 8 (49), 47187-47200, 2023 | | 2023 |
| 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 … S Manjula, C Kalaiarasi, R Jaganathan, P Kumaradhas Molecular Simulation 49 (2), 164-174, 2023 | | 2023 |
Kumaradhas PoomaniProfessor and Head, Department of Physics, Periyar UniversityVerified email at periyaruniversity.ac.in
