Bioexcel-2 Tutorial: Practical introduction to QM/MM using CP2K for biomolecular modelling
Date:
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of a wide variety of systems, ranging from solid state to biological systems. CP2K provides a general framework for running density functional theory (DFT) simulations, with extensions that enable users to run classical molecular dynamics (MD), mix MD and DFT to obtain quantum-mechanical/molecular-dynamics (QM/MM) runs, or perform other forms of metadynamics, Monte Carlo, or other simulations.
This course is aiming to teach attendees how to prepare and run biochemical simulations in CP2K. Specifically, we will be looking at how CP2K can be used to track the reaction dynamics of a system undergoing biological catalysis. In this course, we shall be focusing on a Diels Alder transition taking place in an immunoglobulin. We will begin by considering the reaction site in a purely quantum-mechanical method. Then, we will slowly increase the complexity of the system to take into account the entire structure of the immunoglobulin (using QM/MM approach), the solution, and finally, we will add a ligand to the reaction.
While we will be referencing some DFT and QM/MM theory (mainly the nudged elastic band method and metadynamics), this is not the principal aim of this course. Our aim is to use these systems to help familiarise attendees with using CP2K to run simulations of biochemical systems. CP2K can be used for non-biological systems, and the topics being taught here can be ported to other fields, but this will not be a primary focus of this course.