Research

People

• Robert D. Skeel,  professor
• Matt Wolff,    research assistant

Projects

• numerical integrators for evolving molecular motion
    and why they work for such highly chaotic systems
• faster N-body solvers (for molecular dynamics)
    and their application to accurate implicit solvent models
• algorithms for induced polarization and fluctuating charges
• methods for finding transition paths and calculating absolute free energy differences

Collaborators

• The Post Lab
• The Theoretical and Computational Biophysics Group

List of Publications
 

Software

NAMD (Theoretical and Computational Biophysics Group at UIUC)
Hamiltonian solver with interpolated shadow Hamiltonians up to 24th order
mftp calculates maximum flux transition path

Acknowledgments
This research is supported in part by the National Institutes of Health and by the National Science Foundation.
 

  Last updated 2011-8-6