CMSP Seminar (Atomistic Simulation Webinar Series): Atomistic simulation of Ligand binding by Receptor: Folded vs disordered Target
Starts 9 Nov 2022 11:00
Ends 9 Nov 2022 12:00
Central European Time
Ligand binding by biomolecular receptor is a key step for any biological process. However, the nature of complexity is apparent in the mechanism that underlies this important recognition process. In this presentation I will highlight my group’s efforts in understanding the principle of binding process via computer simulation at an atomistic representation. The presentation will cover two distinct types of target: namely folded protein and disordered protein. We will show a combined strategy of long classical molecular simulation together with implementation of Markov state model can provide key insights in understanding the recognition pathways in folded and disordered protein. The work will touch upon the ability of simulation in predicting ligand binding pathways and how these can set up cross-talks with experiments.