CHM 579: Computational Chemistry

Spring 2017

Instructor: Gaurav Chopra, DRUG 261,, (765) 496-6108

Course Description

Theoretical basis and practical applications of computational methods relevant to chemical and biochemical research problems. The objective of the course is learning, developing and using molecular modeling methodologies useful for research work in a variety of areas. The applications of the course range from computational modeling of biomolecules, drug discovery, to nanotechnology, depending on the system of interest. We will learn about theoretical concepts and techniques used in modern computational chemistry and biology that includes modeling of energetic interactions between atoms from polarizable to classical to statistical (knowledge-based) formulations that are applied to areas in drug design and discovery, nanotechnology, and other areas of molecular modeling and simulations taking into account the students background and interest.

Course Meetings

Lectures: Monday and Wednesday, 9:30am-10:20am in BRWN 3102

Labs: Wednesday, 3:30pm-5:20pm in WTHR 214

Office hours: Monday and Friday from 4:00-5:00pm in DRUG 261 ; Online office hours: Follow the links separated by date on twitter. The handle for the class is @compchemclass.Follow @compchemclass

Course notifications and discussion forum: Register at Piazza and add CHM 579 class




The submission of all assignments and the final project for this course is in form of webpages. The assignments will be made available on the day we will discuss them in the lab sessions. Due dates and times of the assignments are shown as follows. Wednesday lab help sessions are mandatory. Assignments are written in the format of a research publication unless otherwise noted.

Submit your work

Problems? Questions about the Page or the Class? Contact the instructor