MD CH 7095 - Molecular Modeling and Biomolecular Simulation from a Pharmaceutical Perspective

This survey course, including a hands-on component, will cover computational and simulation methods for understanding the structure, dynamics and interactions of biological molecules with an emphasis on topics relevant to therapeutic design, delivery and disposition. Possible topics will include molecular modeling, atomistic simulation, molecular docking, drug design, ADME, homology modeling, high performance computing, and protein structure prediction. We will first review fundamental principles of molecular interaction and then survey various modeling approaches to highlight their ranges of applicability and limitations. Experience with computers is desirable for the laboratory component.