Govindasamy Hunday

Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study

P. Kumaradhas, K. Saravanan, Govindasamy Hunday, 2020, Journal of biomolecular structure & dynamics.

Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein

N. Elangovan, V. Chandramohan, H. S. Lalithamba, 2020, Scientific Reports.

Investigation of intermolecular interactions and stability of verubecestat in the active site of BACE1: Development of first model from QM/MM-based charge density and MD analysis

P. Kumaradhas, K. Saravanan, Govindasamy Hunday, 2018, Journal of biomolecular structure & dynamics.

Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein

N. Elangovan, V. Chandramohan, H. S. Lalithamba, 2020, Scientific Reports.

Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.

P. Kumaradhas, M. Pavan, K. Saravanan, 2019, Journal of molecular graphics & modelling.

Identification of novel flavonoid inhibitor of Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations

P. Kumaradhas, Govindasamy Hunday, Magudeeswaran Sivanandam, 2019, Journal of biomolecular structure & dynamics.