Computing ionization states of proteins with a detailed charge model

摘要: A convenient computational approach for the calculation of p Kas ionizable groups in a protein is described. The method uses detailed models charges both neutral and ionized form each group. full derivation theoretical framework presented, as are details its implementation UHBD program. Application to four proteins whose crystal structures known shows that charge model improves agreement with experimentally determined pKas when low dielectric constant assumed, relative results simpler single-site ionization model. It also found use increases sensitivity computed proton placement. © 1996 by John Wiley & Sons, Inc.