title: First-principles study of one- and two-photon absorption of the H-bonding complexes from monomeric red fluorescent proteins with large Stokes shifts.
abstract: LSSmKate1 and LSSmKate2 are monomeric red fluorescent proteins (RFPs) with large Stokes shifts (LSS). The hydrogen-bonding (H-bonding) network within LSSmKate1 or LSSmKate2, which is composed of a chromophore and some surrounding amino acid residues, supports their special spectral properties. In this work, we propose H-bonding complex models to simulate the H-bonding network of LSSmKate1 and LSSmKate2 and employ the time-dependent density functional theory combining with the sum-overstates method to calculate their one- and two-photon absorption characters. We discuss the influence of the hydrogen bond on the one- and two-photon absorption properties of these H-bonding complexes through intermolecular hyperconjugation of the hydrogen-bond form.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
authors.forename: Min-Yi
authors.initials: MY
authors.lastname: Zhang
authors.forename: Jin-Yun
authors.initials: JY
authors.lastname: Wang
authors.forename: Chen Sheng
authors.initials: CS
authors.lastname: Lin
authors.forename: Wen-Dan
authors.initials: WD
authors.lastname: Cheng
mesh_terms: D015502:Absorptiometry, Photon; D006860:Hydrogen Bonding; D008164:Luminescent Proteins / Q000737:chemistry*; D008956:Models, Chemical; D011487:Protein Conformation; D000097573:Red Fluorescent Protein
chemical_list: D008164:Luminescent Proteins; D000097573:Red Fluorescent Protein