Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson–Boltzmann (ALPB) model is parameterized for the extende...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2021-07, Vol.17 (7), p.4250-4261
Main Authors: Ehlert, Sebastian, Stahn, Marcel, Spicher, Sebastian, Grimme, Stefan
Format: Article
Language:English
Subjects:
Applications programs
Association reactions
Binding
Coordination compounds
Deviation
Parameterization
Quantum Electronic Structure
Quantum mechanics
Robustness
Solvation
Solvent effect
Solvents
Transition metal compounds
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Summary:We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson–Boltzmann (ALPB) model is parameterized for the extended tight binding (xTB) and density functional tight binding (DFTB) methods as well as for the recently proposed GFN-FF general force field. The proposed methods perform well over a broad range of systems and applications, from conformational energies over transition-metal complexes to large supramolecular association reactions of charged species. For hydration free energies of small molecules, GFN1-xTB­(ALPB) is reaching the accuracy of sophisticated explicitly solvated approaches, with a mean absolute deviation of only 1.4 kcal/mol compared to the experiment. Logarithmic octanol–water partition coefficients (log K ow) are computed with a mean absolute deviation of about 0.65 using GFN2-xTB­(ALPB) compared to experimental values indicating a consistent description of differential solvent effects. Overall, more than twenty solvents for each of the six semiempirical methods are parameterized and tested. They are readily available in the xtb and dftb+ programs for diverse computational applications.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.1c00471