Molecular Dynamics Simulations of 441 Two-Residue Peptides in Aqueous Solution: Conformational Preferences and Neighboring Residue Effects with the Amber ff99SB-ildn-nmr Force Field

Understanding the intrinsic conformational preferences of amino acids and the extent to which they are modulated by neighboring residues is a key issue for developing predictive models of protein folding and stability. Here we present the results of 441 independent explicit-solvent MD simulations of...

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Vydáno v:J Chem Theory Comput
Hlavní autoři: Li, Shuxiang, Andrews, Casey T., Frembgen-Kesner, Tamara, Miller, Mark S., Siemonsma, Stephen L., Collingsworth, Timothy D., Rockafellow, Isaac T., Ngo, Nguyet Anh, Campbell, Brady A., Brown, Reid F., Guo, Chengxuan, Schrodt, Michael, Liu, Yu-Tsan, Elcock, Adrian H.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2015
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On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4656151/
https://ncbi.nlm.nih.gov/pubmed/26579777
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5010966
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