- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources4
- Resource Type
-
0000000004000000
- More
- Availability
-
40
- Author / Contributor
- Filter by Author / Creator
-
-
Clementi, Cecilia (4)
-
Noé, Frank (4)
-
Husic, Brooke E. (3)
-
Charron, Nicholas E. (2)
-
Chen, Yaoyi (2)
-
Krämer, Andreas (2)
-
Majewski, Maciej (2)
-
Pérez, Adrià (2)
-
Charron, Nicholas E (1)
-
De_Fabritiis, Gianni (1)
-
Doerr, Stefan (1)
-
Giorgino, Toni (1)
-
Glielmo, Aldo (1)
-
Husic, Brooke E (1)
-
Laio, Alessandro (1)
-
Lemm, Dominik (1)
-
Olsson, Simon (1)
-
Rodriguez, Alex (1)
-
Thölke, Philipp (1)
-
Wang, Jiang (1)
-
- Filter by Editor
-
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
(submitted - in Review for IEEE ICASSP-2024) (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
Abstract A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach this problem by constructing coarse-grained molecular potentials based on artificial neural networks and grounded in statistical mechanics. For training, we build a unique dataset of unbiased all-atom molecular dynamics simulations of approximately 9 ms for twelve different proteins with multiple secondary structure arrangements. The coarse-grained models are capable of accelerating the dynamics by more than three orders of magnitude while preserving the thermodynamics of the systems. Coarse-grained simulations identify relevant structural states in the ensemble with comparable energetics to the all-atom systems. Furthermore, we show that a single coarse-grained potential can integrate all twelve proteins and can capture experimental structural features of mutated proteins. These results indicate that machine learning coarse-grained potentials could provide a feasible approach to simulate and understand protein dynamics.more » « less
-
Chen, Yaoyi; Krämer, Andreas; Charron, Nicholas E.; Husic, Brooke E.; Clementi, Cecilia; Noé, Frank (, The Journal of Chemical Physics)
-
Glielmo, Aldo; Husic, Brooke E.; Rodriguez, Alex; Clementi, Cecilia; Noé, Frank; Laio, Alessandro (, Chemical Reviews)
-
Husic, Brooke E.; Charron, Nicholas E.; Lemm, Dominik; Wang, Jiang; Pérez, Adrià; Majewski, Maciej; Krämer, Andreas; Chen, Yaoyi; Olsson, Simon; de Fabritiis, Gianni; et al (, The Journal of Chemical Physics)
An official website of the United States government
