- Tytuł :
- Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure
- Autorzy :
- Temat :
-
Physical and Theoretical Chemistry
Computer Science Applications
Crystal structure
Binding free energy
Computational physics
Rare Event Sampling
Perturbation (astronomy)
Coupling parameter
Convergence (routing)
Protein crystal structure
Physics
Rare events - Źródło :
- Journal of Chemical Theory and Computation. 17:1806-1821
- Dostępność :
-
https://explore.openaire.eu/search/publication?articleId=doi_________::343ae404e8b2785d4d490b7571af88eb
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00972