Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins
- Helgi I. Ingolfsson
- Chris Neale
- et al.
- 2022
- PNAS
Publications
5 results for Sara I.L. Kokkila-Schumacher
DdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
- Xiaohua Zhang
- Shiv Sundram
- et al.
- 2020
- Journal of Chemical Physics
TeraChem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics
- Stefan Seritan
- Christoph Bannwarth
- et al.
- 2020
- WIREs Computational Molecular Science
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
- Stefan Seritan
- Christoph Bannwarth
- et al.
- 2020
- The Journal of Chemical Physics
Sierra Center of Excellence: Lessons learned
- J. P. Dahm
- D. F. Richards
- et al.
- 2020
- IBM J. Res. Dev