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Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods
- Source :
- Journal of Chemical Theory and Computation. 17:4250-4261
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- 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 Kow) 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.
- Subjects :
- Physics
010304 chemical physics
Logarithm
Implicit solvation
Solvation
Parameterized complexity
Thermodynamics
01 natural sciences
Force field (chemistry)
Computer Science Applications
Range (mathematics)
Tight binding
0103 physical sciences
Physics::Chemical Physics
Physical and Theoretical Chemistry
Solvent effects
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....046c7c463b965803abb2d0e6ae0d3af8