This course explores a wide range of molecular modeling techniques and applications of computational chemistry to problems in chemistry and biochemistry. Topics include molecular mechanics, molecular dynamics simulation, ab initio quantum mechanics, semi-empirical MO theory, coarse-grained models, electrostatic calculations and biomolecular structure prediction. A major component of the course is weekly laboratory sessions using common software programs in the field, including Tinker, VMD, Chimera, Spartan, Gaussian, Psi4, APBS, AutoDock, SDA7 and others. Many of the labs target proteins, nucleic acids and other biological structures. As a final lab exercise, students will complete a small independent project using tools covered in the course.
Course Attributes: FA NSM; AR NSM; AS NSM