Meet the group behind the code
Since 1989, we have built the algorithms and tools that make molecular dynamics simulations possible.
How did the group get started?
Founded in 1989 by Klaus Schulten at the Beckman Institute, the group set out to build the algorithms that make molecular dynamics possible. What began as a small lab is now an NIH Center for Macromolecular Modeling and Bioinformatics, developing tools that let structural biology ask harder questions.
35 years of algorithms, answered
Common questions about how the group works, who it serves, and where the science leads.
Where the algorithms take shape
A look inside the Beckman Institute — team members at workstations, around whiteboards, and running simulations on clusters.
Tools we built, code they rely on
NAMD has been the backbone of our simulation work for years. The stability and performance at scale are unmatched in the field.
Elena Rossi
Computational Biophysicist, Stanford University
The group's commitment to open-source tools like VMD changed how we visualize molecular dynamics. It's an essential part of our workflow.
James Okonkwo
PhD Candidate, University of Oxford
Collaborating with the team at the Beckman Institute was a masterclass in algorithmic rigor. They solve problems others avoid.
Aiko Tanaka
Professor of Biophysics, University of Tokyo
The performance of NAMD on our GPU cluster exceeded expectations. The support from the developers was fast and technical.
Carlos Mendes
HPC Systems Analyst, Max Planck Institute
The people behind the code
Our group brings together physicists, chemists, and computer scientists who build the tools that drive molecular dynamics forward.
Founder & Lead Investigator
Klaus Schulten
Klaus founded the group in 1989 and has spent decades developing the core algorithms that underpin modern molecular dynamics simulations.
Professor of Computer Science
Laxmikant Kale
Laxmikant leads development of parallel computing frameworks that let our simulations scale across thousands of processors.
Professor of Chemistry
Zaida Luthey-Schulten
Zaida focuses on multi-scale modeling of cellular systems, connecting atomic-level simulations to biological function.
Professor of Physics
Alek Aksimentiev
Alek develops force fields and simulation methods for DNA, proteins, and membranes at the Beckman Institute.
Professor of Biophysics
Emad Tajkhorshid
Emad specializes in membrane protein simulations and develops computational approaches for drug transport and signaling.
We don't chase metrics for their own sake, but we keep count anyway.
Over three decades of methodical algorithm development and molecular modeling have produced tools used by structural biologists worldwide.
35+
Years of operation
Founded in 1989 by Klaus Schulten at the Beckman Institute.
5
Core principal investigators
Faculty spanning physics, chemistry, computer science, and biophysics.
1K+
Peer-reviewed publications
Foundational papers in molecular dynamics and bioinformatics.
1
NIH center designation
Sole NIH Center for Macromolecular Modeling and Bioinformatics.