Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.
Publication
, Journal Article
Hu, H; Yang, W
Published in: The Journal of chemical physics
July 2005
We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results.
Duke Scholars
Published In
The Journal of chemical physics
DOI
EISSN
1089-7690
ISSN
0021-9606
Publication Date
July 2005
Volume
123
Issue
4
Start / End Page
041102
Related Subject Headings
- Quantum Theory
- Models, Chemical
- Computer Simulation
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Hu, H., & Yang, W. (2005). Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. The Journal of Chemical Physics, 123(4), 041102. https://doi.org/10.1063/1.1990113
Hu, Hao, and Weitao Yang. “Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.” The Journal of Chemical Physics 123, no. 4 (July 2005): 041102. https://doi.org/10.1063/1.1990113.
Hu H, Yang W. Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. The Journal of chemical physics. 2005 Jul;123(4):041102.
Hu, Hao, and Weitao Yang. “Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.” The Journal of Chemical Physics, vol. 123, no. 4, July 2005, p. 041102. Epmc, doi:10.1063/1.1990113.
Hu H, Yang W. Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. The Journal of chemical physics. 2005 Jul;123(4):041102.
Published In
The Journal of chemical physics
DOI
EISSN
1089-7690
ISSN
0021-9606
Publication Date
July 2005
Volume
123
Issue
4
Start / End Page
041102
Related Subject Headings
- Quantum Theory
- Models, Chemical
- Computer Simulation
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences