Computational evluation of protein energy functions

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dc.contributor.author Mansour, Nashat
dc.contributor.author Mohsen, Hussein
dc.date.accessioned 2018-05-17T07:57:36Z
dc.date.available 2018-05-17T07:57:36Z
dc.date.copyright 2014 en_US
dc.date.issued 2018-05-17
dc.identifier.uri http://hdl.handle.net/10725/7837
dc.description.abstract Proteins are organic compounds made up of chains of amino acids that fold into complex 3-dimensional structures based on their chemical and physical properties. A protein is characterized by its 3D structure, which defines its biological function. Proteins fold into 3D structures in a way that leads to low-energy state. Predicting these structures is guided by the requirement of minimizing the energy value associated with the protein structure. However, the energy functions proposed so far by biophysicists and biochemists are still in the exploration phase and their usefulness has been demonstrated only individually. Also, assigning equal weights to different terms in energy has not been well-supported. In this project, we carry out a computational evaluation of putative protein energy functions. Our findings show that the CHARMM energy model tends to be more appropriate for ab initio computational techniques that predict protein structures. Also, we propose an approach based on a simulated annealing algorithm to find a better combination of energy terms, by assigning different weights to the terms, for the purpose of improving the capability of the computational prediction methods. en_US
dc.language.iso en en_US
dc.publisher Springer en_US
dc.title Computational evluation of protein energy functions en_US
dc.type Conference Paper / Proceeding en_US
dc.author.school SAS en_US
dc.author.idnumber 198629170 en_US
dc.author.department Computer Science and Mathematics en_US
dc.description.embargo N/A en_US
dc.keywords CHARMM en_US
dc.keywords Force field en_US
dc.keywords Protein structure prediction en_US
dc.keywords Simulated annealing en_US
dc.identifier.ctation Mansour, N., & Mohsen, H. (2014, August). Computational Evaluation of Protein Energy Functions. In International Conference on Intelligent Computing (pp. 288-299). Springer, Cham. en_US
dc.author.email nmansour@lau.edu.lb en_US
dc.conference.date August 3-6, 2014 en_US
dc.conference.pages 288-299 en_US
dc.conference.place Taiyuan, China en_US
dc.conference.title 10th International Conference on Intelligent Computing en_US
dc.identifier.tou http://libraries.lau.edu.lb/research/laur/terms-of-use/articles.php en_US
dc.identifier.url https://link.springer.com/chapter/10.1007/978-3-319-09330-7_35 en_US
dc.author.affiliation Lebanese American University en_US
dc.title.volume Intelligent Computing in Bioinformatics en_US

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