Molecular Simulation

At University of Rochester

Molecular Simulation

Molecular simulation is the computer-aided study of chemistry, from the length-scale of electrons up to whole materials. There are many techniques to simulate molecules. Some techniques, like Hartree-Fock, excel at describing molecules with no knowledge aside from the molecular structure. Others, like structure-activity modeling, rely on enormous datasets from past experiments. What unites these various techniques is their foundation on chemistry and physics and their use of computers. Molecular simulation is a rapidly expanding field: each time computers become faster, the complexity of problems it can solve increases.

Center for Molecular Simulation

The Center for Molecular Simulation brings together students and faculty in multiple departments who are using molecular simulation to answer important questions. For example, we want to understand why some peptides can act as novel antibiotics or how electrons within a molecule interact. This research is supported by a state of the art 420 TerraFLOPS compute cluster, which enables us to simulate millions of atoms or electrons simultaneously.

What we Do

The Center for Molecular Simulation hosts seminars, has an annual poster competition in June, and is a hub for collaboration among faculty and graduate students who do molecular simulation at the University of Rochester. If you are at the University of Rochester, please see our calendar of events below. If you're not at University of Rochester, please consider applying for graduate school in one of the Center for Molecular Simulation's departments.

Associated Faculty

Upcoming & Recent Events


Apply for Graduate School
at the Center for Molecular Simulation

Each of these programs has faculty in the UR Center for Molecular Simulation. Please learn about each before making a decision of which to apply to. You may apply to multiple programs.