Title :
Comparing the Effects of Different Force Fields on Computed Structural Character of H1 Peptide
Author :
Cao, Zanxia ; Wang, Jihua
Author_Institution :
Key Lab. of Biophys. in Univs. of Shandong, Dezhou Univ., Dezhou, China
Abstract :
The dynamics character of HI peptide in aqueous solution has been investigated through temperature replica exchange molecular dynamics simulations with using two different force fields (OPLS-AA and GROMOS). The simulation using OPLS-AA force field produced more sampling in the alpha region relative to GROMOS 43A1 force field.
Keywords :
molecular biophysics; molecular dynamics method; molecular force constants; organic compounds; proteins; GROMOS 43A1 force field; H1 peptide structural character; aqueous solution; molecular dynamics simulation; peptide dynamics character; temperature replica exchange; Biophysics; Computational modeling; Concurrent computing; Educational institutions; Peptides; Proteins; Sampling methods; Spine; Temperature; Water resources;
Conference_Titel :
Bioinformatics and Biomedical Engineering , 2009. ICBBE 2009. 3rd International Conference on
Conference_Location :
Beijing
Print_ISBN :
978-1-4244-2901-1
Electronic_ISBN :
978-1-4244-2902-8
DOI :
10.1109/ICBBE.2009.5162536
