Deep generative molecular design reshapes drug discovery
- Xiangxiang Zeng
- Fei Wang
- et al.
- 2022
- Cell Reports Medicine
Review
Publications
5 results for Felice C. Lightstone
Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins
- Helgi I. Ingolfsson
- Chris Neale
- et al.
- 2022
- PNAS
PaperGeneralizable Coordination of Large Multiscale Workflows: Challenges and Learnings at Scale
- Harsh Bhatia
- Francesco Di Natale
- et al.
- 2021
- SC 2021
Conference paperDdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
- Xiaohua Zhang
- Shiv Sundram
- et al.
- 2020
- Journal of Chemical Physics
PaperA massively parallel infrastructure for adaptive multiscale simulations: Modeling RAS initiation pathway for cancer
- Francesco Di Natale
- Harsh Bhatia
- et al.
- 2019
- SC 2019
Conference paper