CK
Chinnasamy Kalaiarasi
Research areas: Chemistry · Inorganic Chemistry · Crystal structures of chemical compounds · Crystallography and molecular interactions · Crystal Structures and Properties
0000-0002-0300-5005
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Publications (11)
- Evaluation of binding and antagonism/downregulation of brilanestrant molecule in estrogen receptor-α via quantum mechanics/molecular mechanics, molecular dynamics and binding free energy calculations Save
- Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective Save
- Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor-α through molecular dynamics simulation and binding free energy analysis Save
- Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors Save
- Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole Save
- Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis Save
- Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study Save
- Crystal structure and theoretical charge density studies of dilantin molecule Save
- Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis Save
- Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: An experimental and theoretical study Save
- Structure and charge density distribution of amine azide based hypergolic propellant molecules: A theoretical study Save