Quantum-Dynamical Simulation of Biochemically Relevant Reactions

• Forschungsstelle: COST
• Projektnummer: C00.0036
• Projekttitel Englisch: Quantum-Dynamical Simulation of Biochemically Relevant Reactions

Schlüsselwörter (Englisch)

Molecular dynamics; photocycle; photactive yellow protein

Forschungsprogramme (Englisch)

COST-Action D9 - Advanced computational chemistry of increasingly complex systems

Kurzbeschreibung (Englisch)

See abstract

Partner und Internationale Organisationen (Englisch)

A, B, HR, CY, CZ, DK, FIN, F, D, GR, H, IRL, I, NL, N, PL, P, SK, SI, E, S, CH, GB

Abstract (Englisch)

We have studied the photocycle of the photoactive yellow protein (pyp) through molecular dynamics simulations in aqueous solution. Structural changes of the active site upon photo-excitation were simulated and compared to experimental nmr and x-ray data. The effect of a protein mutation upon the signaling process could be explained in atomic detail based on the simulations.

Datenbankreferenzen (Englisch)

Swiss Database: COST-DB of the State Secretariat for Education and Research Hallwylstrasse 4 CH-3003 Berne, Switzerland Tel. [phone] Swiss Project-Number: C00.0036