Comparison of charge derivation methods applied to amino acid parameterization

• 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: Parameterization; Charge Derivation; Science::Biological sciences
• Online Access: https://hdl.handle.net/10356/106848; http://hdl.handle.net/10220/49658
• Institution: Nanyang Technological University

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...