The pheophorbide-a DAB dendrimer P4 in solution: MD-simulations based studies of exciton states

Chemical Physics Letters

Volumn 444, Issue 1-3, 2007, Pages 118-124

  Zhu, Hui ^a   May, Volkhard ^a   Röder, Beate ^a   Madjet, Mohamed El Amine ^b   Renger, Thomas ^b  

^a HUMBOLDT UNIVERSITY   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; CHEMICAL BONDS; COMPUTATIONAL METHODS; CONFORMATIONS; EXCITED STATES; MOLECULAR DYNAMICS;

EXCITON MODELS; EXCITONIC COUPLING; NUCLEAR TRAJECTORIES; TRANSITION ENERGIES;

DENDRIMERS;

EID: 34547593936     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.06.126     Document Type: Article

References (17)

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11. Atom-centered partial charges are computed as described in Ref. [12]. An assignment of atom types missing bond angle and torsion angle parameters were made by an analogy to existing atom types in the parameter set. The initial conformations of the chromophore complex dissolved in methanol were constructed by the LEAP module of Amber version 8.0 [13] with the general Amber force field (GAFF) [9] for the chromophore complex and the parm99 force field [10] for the methanol solvent. During the MD runs no bond lengths were constrained, also covering all hydrogen atoms (according to the suggestions of Ref. [13] a time step of 1 fs is considered). To evaluate electrostatic interactions the particle mesh Ewald method was used [14]. A reasonable restriction of computation time was achieved by choosing the related cutoff radius at 15 Å. In particular, this value is sufficient for calculating exciton energies which are strongly modified only for inter-chromophore distances less than this cutoff radius.
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