CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations
- PAR ID:
- 10229939
- Date Published:
- Journal Name:
- Journal of Chemical Theory and Computation
- Volume:
- 16
- Issue:
- 11
- ISSN:
- 1549-9618
- Page Range / eLocation ID:
- 7207 to 7218
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
null (Ed.)
-
Abstract By summarizing the constraint-based development of orbital-free free-energy density functional approximations, we provide a perspective on progress over the last 15 years, the limitations of existing functionals, and the challenges awaiting resolution. We outline the chronology of the development of non-interacting and exchange-correlation free-energy orbital-free functionals and summarize the theoretical basis of existing local density approximation (LDA), second-order approximation, generalized gradient approximation (GGA), and meta-GGAs. We discuss limitations and challenges such as problems with thermodynamic derivatives, free-energy nonadditivity and the closely related issue of all-electron versus valence-only local pseudo-potential performance.more » « less
An official website of the United States government

