Intraprotein electrostatics derived from first principles : divide-and-conquer approaches for QM/MM calculations
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1971-1979, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 16 vom: 15. Dez., Seite 1971-9 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1971-1979, 2003 Two divide-and-conquer (DAQ) approaches for building multipole-based molecular electrostatic potentials of proteins are presented and evaluated for use in QM/MM calculations. One approach is a further development of the neutralization method of Bellido and Rullmann (J Comput Chem 1989, 10, 479-487) while the other is based on removing part of the electron density before performing the multipole expansion. Both methods create systems with integer charges without using charge renormalization. To determine their performance in terms of location of cuts and distance to QM region, the new DAQ approaches are tested in calculations of the proton affinity of N(zeta) of Lys55 in the inhibitor turkey ovomucoid third domain. Finally, the two methods are used to build a variety of MM regions, applied to calculations of the pK(a) of Lys55, and compared to other computational methodologies in which force field charges are employed |
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| Beschreibung: | Date Completed 24.05.2004 Date Revised 07.10.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |