Work

Monte Carlo-minimization approach to the multiple-minima problem in protein folding.

Year: 1987

Type: article

Abstract: A Monte Carlo-minimization method has been developed to overcome the multiple-minima problem. The Metropolis Monte Carlo sampling, assisted by energy minimization, surmounts intervening barriers in moving through successive discrete local minima in the multidimensional energy surface. The method has located the lowest-energy minimum thus far reported for the brain pentapeptide [Met5]enkephalin in the absence of water. Presumably it is the global minimum-energy structure. This supports the concept that protein folding may be a Markov process. In the presence of water, the molecules appear to exist as an ensemble of different conformations.

Source: Proceedings of the National Academy of Sciences

DOI: 10.1073/pnas.84.19.6611

Authors: Z Li, H A Scheraga

Institution: Cornell University

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funders: National Science Foundation, International Business Machines Corporation, National Institutes of Health, National Institute of General Medical Sciences

Awards: G721822166, G9000158662