pKa Calculations of Key Ionizable Protein Residues in Acetylcholinesterase

WIESNER, Jiří; Zdeněk KŘÍŽ and Jaroslav KOČA. pKa Calculations of Key Ionizable Protein Residues in Acetylcholinesterase. In UF5 - Book of Contributions. Neuveden: Neuveden, 2010, p. 107-108.

Basic information

Original name

pKa Calculations of Key Ionizable Protein Residues in Acetylcholinesterase

Authors

WIESNER, Jiří; Zdeněk KŘÍŽ and Jaroslav KOČA

Edition

Neuveden, UF5 - Book of Contributions, p. 107-108, 2 pp. 2010

Publisher

Neuveden

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Other information

Language

English

Type of outcome

Proceedings paper

Field of Study

10403 Physical chemistry

Country of publisher

Czech Republic

Confidentiality degree

is not subject to a state or trade secret

References:

URL

Organization unit

Faculty of Science

Tags

International impact, Reviewed

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Abstract

In the original language

One of the most abundant quantities characterising proteins is its isoelectric point, which is directly dependent on the number of charged ionizable residues, on the pKa of all ionizable residues more exactly. In this work, the pKa of buried protein aminoacids are estimated using method based on molecular dynamics called thermodynamic integration. The main scope is to compute pKa in acetylcholinesterase, but the computations on a small protein, thioredoxin, will be also presented as benchmark calculations.

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Links

GD301/09/H004, research and development project	Name: Molekulární a strukturní biologie vybraných cytostatik. Od mechanistických studií k chemoterapii rakoviny Investor: Czech Science Foundation
OVMASUN200901, research and development project	Name: REAKTIVACE - Výzkum reaktivace acetylcholinesterasy metodami výpočetní chemie Investor: Ministry of Defence of the CR