Molecular dynamics study of femtosecond events in photoactive yellow protein after photoexcitation of the chromophore
✍ Scribed by Takahisa Yamato; Nobuo Niimura; Nobuhiro Go
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 156 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0887-3585
No coin nor oath required. For personal study only.
✦ Synopsis
Molecular dynamics simulations were carried out to study what happens in a photoreceptor protein, photoactive yellow protein (PYP), immediately after the vertical transition of the chromophore from the ground to the excited state. A photon absorption simulation was performed to investigate the movement of amino acid residues upon photoexcitation. To calculate the excited state of the chromophore, SCF-CI calculation was carried out with INDO/S Hamiltonian. We observed that some amino acid residues have strong interactions with the chromophore. Most of these amino acid residues are conserved in PYPs from three different species of bacteria. This observation indicates the biological importance of these residues. Proteins 32:268-275, 1998.