PyFREC 2.0: Software for excitation energy transfer modeling
PyFREC 2.0: Software for excitation energy transfer modeling
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PyFREC 2.0：激发能量传递建模软件
DOI：
10.1002/jcc.26930
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发表时间：
2022
影响因子：
3
通讯作者：
Kosenkov, Dmitri
中科院分区：
文献类型：
--
作者：
Kosenkov, Dmitri
激发能量转移是一个普遍存在的过程，对于理解光合作用等自然现象以及从光伏到开发用于探索活细胞内分子相互作用的光敏剂和荧光探针等先进技术来说，都是非常重要的。当前版本的PyFREC2.0是先前报告的软件(D.Kosenkov，J.Comput)的改进。化学2016、37、1847-1854)。目前的更新主要集中在提供一种基于Förster理论的计算工具，用于弥合理论计算的分子性质(例如电子耦合、取向因子等)之间的差距。并通过实验测量了分子的发射和吸收光谱。该软件的目的是为了更深入地了解供体-受体对中荧光共振能量转移(FRET)的光化学机制。软件的具体更新包括实现FRET对的施主发射光谱和受主吸收光谱之间的重叠积分，估算Strickler-Berg荧光寿命，计算Förster半径、能量转移效率和辐射区域，特别是确定Förster理论的适用性。
Excitation energy transfer is a ubiquitous process of fundamental importance for understanding natural phenomena, such as photosynthesis, as well as advancing technologies ranging from photovoltaics to development of photosensitizers and fluorescent probes used to explore molecular interactions inside living cells. The current version ofPyFREC2.0 is an advancement of the previously reported software (D. Kosenkov,J. Comput. Chem.2016, 37, 1847–1854). The current update is primarily focused on providing a computational tool based on Förster theory for bridging a gap between theoretically calculated molecular properties (e.g., electronic couplings, orientation factors, etc.) and experimentally measured emission and absorption spectra of molecules. The software is aimed to facilitate deeper understanding of photochemical mechanisms of fluorescence resonance energy transfer (FRET) in donor–acceptor pairs. Specific updates of the software include implementations of overlap integrals between donor emission and acceptor absorption spectra of FRET pairs, estimation of Strickler–Berg fluorescence lifetimes, calculation of Förster radii, energy transfer efficiency, and radiation zones that, in particular, determine applicability of the Förster theory.