Title: Computational Modelling of Biological Processes.
When: 15:00 CET, Wednesday, March 29th, 2023.
Place: Sala de Conferencias, Module 0, Faculty of Sciences, Autonomous University of Madrid (UAM).
Speaker: Dr. Juan José Nogueira, Tallent Fellow of the Community of Madrid at the Chemistry Department (UAM-IAdChem).
The simulation of biological processes is a complex task which requires the combination of different quantum and classical mechanical techniques. Moreover, these hybrid calculations are often performed within a dynamic framework to account for vibrational and conformational sampling. In the case where the process under investigation takes place on a long-time scale, the application of efficient sampling approaches may also be needed. In this contribution, the application of many of these methods will be illustrated by discussing the mechanisms of some biological events recently investigated by our research group, including the permeation of small molecules through lipid bilayers and the binding of drugs to proteins and DNA strands.