Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

被引:2
|
作者
Lebel, Marine [1 ]
Very, Thibaut [1 ,2 ]
Gloaguen, Eric [1 ]
Tardivel, Benjamin [1 ]
Mons, Michel [1 ]
Brenner, Valerie [1 ]
机构
[1] Univ Paris Saclay, LIDYL, CEA, CNRS, F-91191 Gif Sur Yvette, France
[2] IDRIS CNRS, F-91403 Orsay, France
关键词
electronic excitations; protein modeling; molecular simulation; time-dependent density functional theory; photophysics; COUPLED-CLUSTER; LASER SPECTROSCOPY; BASIS-SETS; CONICAL INTERSECTIONS; SECONDARY STRUCTURES; RESOLUTION; CC2; EXCITATION; TRANSITIONS; DEACTIVATION;
D O I
10.3390/ijms23020621
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals suitable for systems exhibiting charge-transfer excited states, LC-omega PBE, CAM-B3LYP, and omega B97X-D, which were tested on a reference peptide system, we selected the omega B97X-D functional, which gave the best results compared to the approximate coupled-cluster singles and doubles (CC2) method. A quantitative agreement for both the geometrical parameters and the vibrational frequencies was obtained for the lowest singlet excited state (a pi pi* state) of the series of capped peptides. In contrast, only a qualitative agreement was met for the corresponding adiabatic zero-point vibrational energy (ZPVE)-corrected excitation energies. Two composite protocols combining CC2 and DFT/TD-DFT methods were then developed to improve these calculations. Both protocols substantially reduced the error compared to CC2 and experiment, and the best of both even led to results of CC2 quality at a lower cost, thus providing a reliable alternative to this method for very large systems.
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页数:17
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