Berne Group Research Interests

Our research focuses on understanding structural and dynamical processes in condensed matter and biophysical systems. Because we study many-body systems, it is necessary to utilize the powerful analytical methods of equilibrium and time-dependent quantum statistical mechanics as well as state-of-the art computer simulation methods such as molecular dynamics and quantum Monte-Carlo techniques. One important aspect of my research is the invention of new molecular dynamics and Monte Carlo simulation methods. My present research focuses on three general topics: Hydrophobic interactions in protein solutions; The effect of force on proteins; and Quantum dynamics in condensed systems.

My research on Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems is supported by the National Science Foundation, whereas my research on Hydrophobicity and Proteins is supported by the from the National Institutes of Health.

When the post-docs and grad students have time, we'll write some more detailed descriptions of their work, and the following list will link to those descriptions:

1. Dynamics of quantum many-body systems
2. Path-integral Monte Carlo and molecular dynamics
3. Maximum Entropy methods for quantum dynamics
4. Multiple time scales in molecular dynamics
5. Fast multipole method for molecular dynamics
6. Fluctuating charge (fluc-q)force fields for polarizable systems
7. Force Fields for water and biomolecular systems
8. The theory of reaction rate constants in liquids
9. Vibrational relaxation and IVR in clusters and liquids
10. The Generalized Langevin equation and its generalizations
11. Methods for Sampling Rough Energy Landscapes as in Proteins
12. New Methods for Probing the Dynamics in Glasses and Supercooled Liquids
13. Hydrophobicity and Dewetting of Biological Systems

Sample presentations can be found here.