Biological Systems Simulation Lab, Centre of New Technologies, University of Warsaw, Banacha 2C, 02-097 Warsaw, Poland.
Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic; Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-10691 Stockholm, Sweden; Theoretical Physics, Hasselt University, Agoralaan Building D, 3590 Diepenbeek, Belgium.
Biochim Biophys Acta Biomembr. 2021 Feb 1;1863(2):183494. doi: 10.1016/j.bbamem.2020.183494. Epub 2020 Oct 29.
Organic fluorophores embedded in lipid bilayers can nowadays be described by a multiscale computational approach. Combining different length and time scales, a full characterization of the probe localization and optical properties led to novel insight into the effect of the environments.
Following an introduction on computational advancements, three relevant probes are reviewed that delineate how a multiscale approach can lead to novel insight into the probes' (non) linear optical properties. Attention is paid to the quality of the theoretical description of the optical techniques.
Computation can assess a priori novel probes' optical properties and guide the analysis and interpretation of experimental data in novel studies. The properties can be used to gain information on the phase and condition of the surrounding biological environment.
Computation showed that a canonical view on some of the probes should be revisited and adapted.
如今,嵌入脂质双层的有机荧光团可以通过多尺度计算方法来描述。通过结合不同的长度和时间尺度,可以全面描述探针的定位和光学性质,从而深入了解环境的影响。
在介绍了计算方面的进展之后,本文回顾了三种相关的探针,这些探针说明了多尺度方法如何为探针的(非)线性光学性质提供新的见解。本文还关注了光学技术理论描述的质量。
计算可以预先评估新探针的光学性质,并指导新研究中对实验数据的分析和解释。这些性质可用于获取有关周围生物环境的相和状态的信息。
计算表明,应该重新审视和调整一些探针的典型观点。