2pa_nCCs_pem.zip (1.72 GB)

Dataset for the manuscript: Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM

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posted on 29.02.2020 by Maria Rossano-Tapia, Jógvan Magnus Haugaard Olsen, Alex Brown
Data here included is part of the manuscript:

"Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM"

This dataset contains four main folders divided as follows:

i) oniom_optimized: .log output files corresponding to the optimized structures of the nCC-DsRed systems using QM/MM ONIOM scheme.

ii) 1pa: .out files corresponding to the one-photon absorption computations performed in vacuum and using QM/MM PE scheme.

iii) 2pa: .out files corresponding to the two-photon absorption computations performed in vacuum and using QM/MM PE scheme.

iv) pyframe: this folder includes an example set of files (PyFraME input and .pdb system files) useful to carry out the fragmentation of the system and obtaining the potential file (.pot) through PyFraME and LoProp.



Funding

This work was supported by the NSERC Discovery Grant given to AB through the Natural Sciences and Engineering Research Council of Canada (NSERC), Consejo Nacional de Ciencia y Tecnología (CONACYT) PhD scholarship granted to MSRT, and the Hylleraas Centre through their visitors program, which made this collaboration possible. JMHO acknowledges financial support from the Research Council of Norway through its Centres of Excellence scheme (Project ID: 262695) and the Norwegian Supercomputing Program (NOTUR) through a grant of computer time (Grant No. NN4654K).

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