A gradient-directed Monte Carlo approach to molecular design

The Journal of Chemical Physics
Xiangqian HuWeitao Yang

Abstract

The recently developed linear combination of atomic potentials (LCAP) approach [M. Wang et al., J. Am. Chem. Soc. 128, 3228 (2006)] allows continuous optimization in a discrete chemical space, and thus is useful in the design of molecules for targeted properties. To address further challenges arising from the rugged, continuous property surfaces in the LCAP approach, we develop a gradient-directed Monte Carlo (GDMC) strategy as an augmentation to the original LCAP optimization method. The GDMC method retains the power of exploring molecular space by utilizing local gradient information computed from the LCAP approach to jump between discrete molecular structures. It also allows random MC moves to overcome barriers between local optima on property surfaces. The combined GDMC-LCAP approach is demonstrated here for optimizing nonlinear optical properties in a class of donor-acceptor substituted benzene and porphyrin frameworks. Specifically, one molecule with four nitrogen atoms in the porphyrin ring was found to have a larger first hyperpolarizability than structures with the conventional porphyrin motif.

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Citations

Dec 3, 2008·The Journal of Chemical Physics·D BalamuruganDavid N Beratan
Sep 8, 2010·The Journal of Chemical Physics·Daniel SheppardO Anatole von Lilienfeld
Nov 10, 2009·The Journal of Chemical Physics·O Anatole von Lilienfeld
Feb 12, 2015·The Journal of Chemical Physics·Aron J Cohen, Paula Mori-Sánchez
Mar 18, 2015·The Journal of Chemical Physics·Yinan Shu, Benjamin G Levine
Sep 13, 2016·Journal of Chemical Information and Modeling·Florian Lauck, Matthias Rarey
Feb 22, 2017·Journal of Chemical Theory and Computation·Jos L TeunissenFreija De Vleeschouwer
Nov 4, 2016·Physical Chemistry Chemical Physics : PCCP·Alisa Solovyeva, O Anatole von Lilienfeld
Feb 26, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Freija De VleeschouwerFrank De Proft
Feb 27, 2010·Journal of Computational Chemistry·Xiangqian HuWeitao Yang
Oct 24, 2012·Physical Chemistry Chemical Physics : PCCP·Freija De VleeschouwerFrank De Proft
Dec 17, 2019·Molecular Informatics·Stephen WuRyo Yoshida
Apr 3, 2012·Physical Chemistry Chemical Physics : PCCP·Xiangqian HuWeitao Yang
Nov 1, 2008·The Journal of Physical Chemistry. a·Shahar KeinanWeitao Yang
Dec 8, 2009·Journal of Chemical Theory and Computation·B Christopher RinderspacherWeitao Yang
May 16, 2013·The Journal of Physical Chemistry Letters·Ilana Y KanalGeoffrey R Hutchison
Apr 4, 2013·Journal of the American Chemical Society·Aaron M VirshupDavid N Beratan
Nov 28, 2018·Inorganic Chemistry·Alexander M ChangVictor S Batista
Sep 10, 2013·Journal of Chemical Theory and Computation·Yang LiuHao Hu
May 11, 2011·Journal of the American Chemical Society·Dequan XiaoVictor S Batista
May 8, 2019·Journal of Chemical Information and Modeling·Jos L TeunissenFreija De Vleeschouwer

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Software Mentioned

LCAP
GAUSSIAN03
SPARTAN Builder
PWSCF
GDMC

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