Comparison of charge derivation methods applied to amino acid parameterization

When using non-natural amino acids in computational simulations of proteins, it is necessary to ensure appropriate parameterization of the new amino acids toward the creation of appropriate input files. In particular, the charges on the atoms may have to be derived de novo and ad hoc for the new spe...

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Bibliographic Details
Main Authors: Aronica, Pietro G. A., Fox, Stephen J., Verma, Chandra Shekhar
Other Authors: School of Biological Sciences
Format: Article
Language:English
Published: 2019
Subjects:
Online Access:https://hdl.handle.net/10356/106848
http://hdl.handle.net/10220/49658
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Institution: Nanyang Technological University
Language: English