Computing conformational free energy by deactivated morphing.
Despite the significant advances in free-energy computations for biomolecules, there exists no general method to evaluate the free-energy difference between two conformations of a macromolecule that differ significantly from each other. A crucial ingredient of such a method is the ability to find a path between different conformations that allows an efficient computation of the free energy. In this paper, we introduce a method called 'deactivated morphing', in which one conformation is morphed into another after the internal interactions are completely turned off. An important feature of this method is the (shameless) use of nonphysical paths, which makes the method robustly applicable to conformational changes of arbitrary complexity.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 942109
- Report Number(s):
- ANL/MCS/JA-62014; JCPSA6; TRN: US200825%%661
- Journal Information:
- J. Chem. Phys., Vol. 129, Issue Oct. 7, 2008; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- ENGLISH
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