Modeling Zinc Complexes Using Neural Networks

J Chem Inf Model. 2024 Apr 22;64(8):3140-3148. doi: 10.1021/acs.jcim.4c00095. Epub 2024 Apr 8.

Abstract

Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build potential energy surfaces and explore chemical space. However, most of this work has focused on organic molecules due to the simplicity of their electronic structures as well as the availability of data sets. In this work, we build a deep learning architecture to model the energetics of zinc organometallic complexes. To achieve this, we have compiled a configurationally and conformationally diverse data set of zinc complexes using metadynamics to overcome the limitations of traditional sampling methods. In terms of the neural network potentials, our results indicate that for zinc complexes, partial charges play an important role in modeling the long-range interactions with a neural network. Our developed model outperforms semiempirical methods in predicting the relative energy of zinc conformers, yielding a mean absolute error (MAE) of 1.32 kcal/mol with reference to the double-hybrid PWPB95 method.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Coordination Complexes / chemistry
  • Models, Molecular
  • Molecular Conformation
  • Molecular Dynamics Simulation
  • Neural Networks, Computer*
  • Quantum Theory
  • Thermodynamics
  • Zinc* / chemistry

Substances

  • Zinc
  • Coordination Complexes