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Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett and 4 more
Conformer-rotamer sampling tool (CREST) is an open-source program for the efficient and automated exploration of molecular chemical space. Originally developed in Pracht et al. [Phys. Chem. Chem. Phys. 22, 7169 (2020)] as an automated driver for calculations at the extended tight-binding level (xTB), it offers a variety of molecular- and metadynamics simulations, geometry optimization, and molecular structure analysis capabilities. Implemented algorithms include automated procedures for conformational sampling, explicit solvation studies, the calculation of absolute molecular entropy, and the identification of molecular protonation and deprotonation sites. Calculations are set up to run concurrently, providing efficient single-node parallelization. CREST is designed to require minimal user input and comes with an implementation of the GFNn-xTB Hamiltonians and the GFN-FF force-field. Furthermore, interfaces to any quantum chemistry and force-field software can easily be created. In this article, we present recent developments in the CREST code and show a selection of applications for the most important features of the program. An important novelty is the refactored calculation backend, which provides significant speed-up for sampling of small or medium-sized drug molecules and allows for more sophisticated setups, for example, quantum mechanics/molecular mechanics and minimum energy crossing point calculations.
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Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., Spicher, S., Steinbach, P., Wesołowski, P. A., & Zeller, F. (2024). CREST—A program for the exploration of low-energy molecular chemical space. The Journal of Chemical Physics, 160(11). https://doi.org/10.1063/5.0197592
Pracht, Philipp, et al. "CREST—A program for the exploration of low-energy molecular chemical space." The Journal of Chemical Physics, vol. 160, no. 11, 2024, https://doi.org/10.1063/5.0197592.
Pracht, Philipp, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, et al. "CREST—A program for the exploration of low-energy molecular chemical space." The Journal of Chemical Physics 160, no. 11 (2024). https://doi.org/10.1063/5.0197592.
Pracht P., Grimme S., Bannwarth C. [и др.] CREST—A program for the exploration of low-energy molecular chemical space // The Journal of Chemical Physics. — 2024. — Vol. 160, № 11. — URL: https://doi.org/10.1063/5.0197592
@article{pracht2024cresta,
title = {{CREST—A program for the exploration of low-energy molecular chemical space}},
author = {Philipp Pracht and Stefan Grimme and Christoph Bannwarth and Fabian Bohle and Sebastian Ehlert and Gereon Feldmann and Johannes Gorges and Marcel Müller and Tim Neudecker and Christoph Plett and Sebastian Spicher and Pit Steinbach and Patryk Adam Wesołowski and Felix Zeller},
journal = {The Journal of Chemical Physics},
year = {2024},
volume = {160},
number = {11},
doi = {10.1063/5.0197592},
url = {https://doi.org/10.1063/5.0197592}
}TY - JOUR AU - Pracht, Philipp AU - Grimme, Stefan AU - Bannwarth, Christoph AU - Bohle, Fabian AU - Ehlert, Sebastian AU - Feldmann, Gereon AU - Gorges, Johannes AU - Müller, Marcel AU - Neudecker, Tim AU - Plett, Christoph AU - Spicher, Sebastian AU - Steinbach, Pit AU - Wesołowski, Patryk Adam AU - Zeller, Felix TI - CREST—A program for the exploration of low-energy molecular chemical space JO - The Journal of Chemical Physics VL - 160 IS - 11 PY - 2024 DA - 2024/03/21 DO - 10.1063/5.0197592 UR - https://doi.org/10.1063/5.0197592 ER -
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