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Theoretical and Computational Chemistry


Ken A. Dill

Christian Aponte-Rivera
IDEA Fellow Lecturer. Soft materials, such as polymers and colloids, have a wide array of technological applications and are central to our understanding of biological systems and diseases.  My research work focuses on utilizing computational and theoretical tools to predict the properties of soft materials.

Ken A. Dill

Ken A. Dill
Distinguished Professor. Director of the Laufer Center for Physical & Quantitative Biology. Statistical physics of biological molecules and cells. We model proteins, water, cell networks, dynamics of small systems, and we develop methods for computer-based drug discovery.

Ben Levine

Benjamin G. Levine
IACS Endowed Professor of Chemistry.  Joint with the Institute for Advanced Computational Science. Theory and Simulation of  Electronically Excited Molecules and Materials.


Maria C. Nagan
Professor of Practice. Computational studies of ribonucleic acid; molecular dynamics simulations, parameter development, and biomolecular recognition. Undergraduate research programs, Women in STEM.


Robert Rizzo
Affiliated Professor. Quantifying molecular recognition with computational structural biology.

Carlos Simmerling

Carlos Simmerling
Professor. Development of tools for efficient simulation of chemical systems and using them to study the structure and dynamics of molecules involved in biological processes.

Jin Wang

Jin Wang
Professor. Theoretical biophysics and biophysical chemistry; protein folding; molecular recognition; biomolecular reaction dynamics; single molecules. Physics and Chemistry of Molecular and Systems Biology, Classical and Quatum Nonequilibrum Statistical Mechanics.