Developing accurate molecular mechanics force fields for conjugated molecular systems

Physical Chemistry Chemical Physics : PCCP
Hainam Do, Alessandro Troisi

Abstract

A rapid method to parameterize the intramolecular component of classical force fields for complex conjugated molecules is proposed. The method is based on a procedure of force matching with a reference electronic structure calculation. It is particularly suitable for those applications where molecular dynamics simulations are used to generate structures that are therefore analysed by electronic structure methods, because it is possible to build force fields that are consistent with electronic structure calculations that follow classical simulations. Such applications are commonly encountered in organic electronics, spectroscopy of complex systems and photobiology (e.g. photosynthetic systems). We illustrate the method by parameterizing the force fields of a molecule used in molecular semiconductors (2,2-dicyanovinyl-capped S,N-heteropentacene or DCV-SN5), a polymeric semiconductor (thieno[3,2-b]thiophene-diketopyrrolopyrrole TT-DPP) and a chromophore embedded in a protein environment (15,16-dihydrobiliverdin or DBV) where several hundreds of parameters need to be optimized in parallel.

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Citations

May 19, 2017·Journal of the American Chemical Society·Mi Kyung LeeDavid F Coker
Jun 15, 2018·Physical Chemistry Chemical Physics : PCCP·Kirsten ClaridgeAlessandro Troisi
Mar 23, 2021·Journal of Chemical Information and Modeling·João MoradoChris-Kriton Skylaris
Jul 11, 2020·Journal of Chemical Theory and Computation·Ling JiangHainam Do
Aug 6, 2019·The Journal of Physical Chemistry. B·Peter ReinholdtJacob Kongsted
Sep 30, 2020·The Journal of Physical Chemistry Letters·Sayan MaityUlrich Kleinekathöfer
Dec 20, 2018·The Journal of Physical Chemistry. B·Kirsten Claridge, Alessandro Troisi

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