| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4967287 | Journal of Computational Physics | 2017 | 27 Pages |
Abstract
- An automated workflow to optimize force-field parameters.
- Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA.
- The mechanism relies on molecular dynamics simulation and neutron scattering experimental data.
- The workflow can be generalized to any other experimental and simulation techniques.
Related Topics
Physical Sciences and Engineering
Computer Science
Computer Science Applications
Authors
Vickie E. Lynch, Jose M. Borreguero, Debsindhu Bhowmik, Panchapakesan Ganesh, Bobby G. Sumpter, Thomas E. Proffen, Monojoy Goswami,