no code implementations • 27 Oct 2023 • Nicholas E. Charron, Felix Musil, Andrea Guljas, Yaoyi Chen, Klara Bonneau, Aldo S. Pasos-Trejo, Jacopo Venturin, Daria Gusew, Iryna Zaporozhets, Andreas Krämer, Clark Templeton, Atharva Kelkar, Aleksander E. P. Durumeric, Simon Olsson, Adrià Pérez, Maciej Majewski, Brooke E. Husic, Ankit Patel, Gianni de Fabritiis, Frank Noé, Cecilia Clementi
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost.