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Your search keyword '"Kästner, Johannes"' showing total 14 results
Start Over Author "Kästner, Johannes" Journal journal of chemical theory and computation
14 results on '"Kästner, Johannes"'

13. A New Tabu-Search-Based Algorithm for Solvation of Proteins

Author

Grebner, Christoph, Kästner, Johannes, Thiel, Walter, and Engels, Bernd

Abstract

The proper description of explicit water shells is of enormous importance for all-atom calculations. We propose a new approach for the setup of water shells around proteins based on Tabu-Search global optimization and compare its efficiency with standard molecular dynamics protocols using the chignolin protein as a test case. Both algorithms generate reasonable water shells, but the new approach provides solvated systems with an increased water–enzyme interaction and offers further advantages. It enables a stepwise buildup of the solvent shell, so that the more important inner part can be prepared more carefully. It also allows the generation of solute structures which can be biased either toward the (experimental) starting structure or the underlying theoretical model, i.e., the employed force field.

Published
2013
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14. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.

Author

Zaverkin V, Netz J, Zills F, Köhn A, and Kästner J

Abstract

We propose a machine learning method to model molecular tensorial quantities, namely, the magnetic anisotropy tensor, based on the Gaussian moment neural network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3-0.4 cm -1 and has excellent generalization capability for out-of-sample configurations. Moreover, in combination with machine-learned interatomic potential energies based on Gaussian moments, our approach can be applied to study the dynamic behavior of magnetic anisotropy tensors and provide a unique insight into spin-phonon relaxation.

Published
2022
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