Quantum-Dynamical Simulation of Biochemically Relevant Reactions

• Unité de recherche: COST
• Numéro de projet: C00.0036
• Titre du projet anglais: Quantum-Dynamical Simulation of Biochemically Relevant Reactions

Mots-clé (Anglais)

Molecular dynamics; photocycle; photactive yellow protein

Programme de recherche (Anglais)

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

Description succincte (Anglais)

See abstract

Partenaires et organisations internationales (Anglais)

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

Résumé des résultats (Abstract) (Anglais)

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.

Références bases de données (Anglais)

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