Molecular Modeling and Simulations

Catalog description

This course will introduce concepts of advanced molecular modeling and molecular dynamics simulation methods. It will cover topics on protein databases, sequences, protein structure prediction (comparative and de novo, including recent deep-learning algorithms), advanced molecular dynamics simulations, and analysis (electrostatic calculations, enhanced sampling, binding affinities, and integration with experiments). The course will first introduce the concepts and then apply them in weekly hands-on workshops and a final project on a system of the student’s choice.