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Title: Global energy minimization of alanine dipeptide via barrier function methods
Authors: Ng, K.M. 
Solayappan, M.
Poh, K.L. 
Keywords: Barrier function method
Energy minimization
Global optimization
Protein structure prediction
Issue Date: Feb-2011
Citation: Ng, K.M., Solayappan, M., Poh, K.L. (2011-02). Global energy minimization of alanine dipeptide via barrier function methods. Computational Biology and Chemistry 35 (1) : 19-23. ScholarBank@NUS Repository.
Abstract: This paper presents an interior point method to determine the minimum energy conformation of alanine dipeptide. The CHARMM energy function is minimized over the internal coordinates of the atoms involved. A barrier function algorithm to determine the minimum energy conformation of peptides is proposed. Lennard-Jones 6-12 potential which is used to model the van der Waals interactions in the CHARMM energy equation is used as the barrier function for this algorithm. The results of applying the algorithm for the alanine dipeptide structure as a function of varying number of dihedral angles are reported, and they are compared with that obtained from genetic algorithm approach. In addition, the results for polyalanine structures are also reported. © 2011 Elsevier Ltd. All rights reserved.
Source Title: Computational Biology and Chemistry
ISSN: 14769271
DOI: 10.1016/j.compbiolchem.2010.12.003
Appears in Collections:Staff Publications

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