Ramakrishnan J, Magudeeswaran S, Suresh S, Poomani K. Investigation of intermolecular interactions and binding mechanism of PU139 and PU141 molecules with p300 HAT enzyme via molecular docking, molecular dynamics simulations and binding free energy analysis. Journal of Biomolecular Structure and Dynamics. 2022 Jan 03;41(4):1351–65. doi: 10.1080/07391102.2021.2020164.
Investigation of intermolecular interactions and binding mechanism of PU139 and PU141 molecules with p300 HAT enzyme via molecular docking, molecular dynamics simulations and binding free energy analysis