From Predictive Chemistry
Although the sentence fragment explanations don't do them credit, here's an extremely partial listing of leaders in modern computational chemistry and physics, narrowed by the somewhat arbitrary requirement of having a personal website.
- Jaydeep Bardhan - proteins and boundary element methods
- U Complutense Statistical Mechanics Group - dispersion and nonequilibrium systems
- Thomas L Beck Research Group - density functional theory, fundamental thermochemistry of electrolyte solutions and interfaces
- John D. Weeks - Statistical Mechanics of inhomogeneous and confined fluids and interfaces.
- Gerald Jay Sussman - a modern-day counterpart to Von Neumann, but focusing on functional computer science
- Michael Shirts - statistical mechanics, drug docking, and free energy methods
- Alejandro Rodriguez - numerical computation of Casimir forces
- Gerhard Hummer - free energy, nonequilibrium transport and density methods
- Sandeep Patel - Advanced hybrid computational methods for protein-protein, protein-membrane interactions in crowded cellular environments.
- Markus Deserno Membrane biophysics and coarse-grained simulations with (molecular) Espresso.
- Daniel Zuckerman - (massively) Enhanced Sampling for Statistical Simulations
- Jesus Izaguirre New theory, numerical methods, and analysis tools for biophysical simulations.
- Emad Tajkorshid Large-scale simulations of ion channel biophysics