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

Data here included is part of the manuscript:<br>"Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM"<br>This dataset contains four main folders divided as follows:<br><b>i)</b> oniom_optimized: .log output files corresponding to the optimized structures of the nCC-DsRed systems using QM/MM ONIOM scheme. <br><b>ii)</b> 1pa: .out files corresponding to the one-photon absorption computations performed in vacuum and using QM/MM PE scheme. <br><b>iii) </b>2pa: .out files corresponding to the two-photon absorption computations performed in vacuum and using QM/MM PE scheme.<br><br><b>iv)</b> 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. <br><br><br>

本数据集收录内容来自下述手稿：《采用可极化QM/MM方法的含非规范生色团荧光蛋白的双光子吸收截面》<br>本数据集包含四个主要子文件夹，具体分类如下：<br><b>i)</b> oniom_optimized：该文件夹存储了采用QM/MM ONIOM方案优化得到的nCC-DsRed体系的优化结构对应的.log输出文件。<br><b>ii)</b> 1pa：该文件夹包含在真空环境下以及采用QM/MM可极化嵌入方案完成的单光子吸收计算对应的.out输出文件。<br><b>iii)</b> 2pa：该文件夹包含在真空环境下以及采用QM/MM可极化嵌入方案完成的双光子吸收计算对应的.out输出文件。<br><b>iv)</b> pyframe：该文件夹包含一组示例文件（PyFraME输入文件与.pdb格式体系文件），可用于开展体系碎片化计算，并通过PyFraME与LoProp工具生成势能文件（.pot）。