Quantum-Dynamical Simulation of Biochemically Relevant Reactions

• Research unit: COST
• Project number: C00.0036

Key words (English)

Molecular dynamics; photocycle; photactive yellow protein

Research programs (English)

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

Short description (English)

See abstract

Partners and International Organizations (English)

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

Abstract (English)

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.

References in databases (English)

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