Abstract:
:Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions is dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding the underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research.
journal_name
Methods Enzymoljournal_title
Methods in enzymologyauthors
Gunner MR,Baker NAdoi
10.1016/bs.mie.2016.05.052subject
Has Abstractpub_date
2016-01-01 00:00:00pages
1-20eissn
0076-6879issn
1557-7988pii
S0076-6879(16)30088-Xjournal_volume
578pub_type
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