Protein-sol pKa: prediction of electrostatic frustration, with application to coronaviruses | Zendy

Max Hebditch | Zendy; Jim Warwicker | Zendy

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Protein-sol pKa: prediction of electrostatic frustration, with application to coronaviruses

Author(s) -

Max Hebditch,

Jim Warwicker

Publication year - 2020

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btaa646

Subject(s) - protonation , coronavirus , chemistry , histidine , acid dissociation constant , crystallography , covid-19 , combinatorial chemistry , biochemistry , amino acid , medicine , ion , disease , organic chemistry , pathology , aqueous solution , infectious disease (medical specialty)

Evolution couples differences in ambient pH to biological function through protonatable groups, in particular, those that switch from buried to exposed and alter protonation state in doing so. We present a tool focusing on structure-based discovery and display of these groups.

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