CREST—A program for the exploration of low-energy molecular chemical space
University of Cambridge · University of Bonn · +3 more institutions
Abstract
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…
Citation impact
- FWCI
- 171.89
- Percentile
- 100%
- References
- 172
Authors
14Topics & keywords
- Crest
- Space (punctuation)
- Chemical space
- Space program
- Energy (signal processing)
- Astrobiology
- Geology
- Computer science
- Affordable and clean energy
Funding
- AVAlexander von Humboldt-Stiftung
- FDFonds der Chemischen Industrie
- DFDeutsche Forschungsgemeinschaft
- RARWTH Aachen University
- MFMinisterium für Kultur und Wissenschaft des Landes Nordrhein-Westfalen
- EAEngineering and Physical Sciences Research CouncilAwards: EP/W524633/1, Doctoral Training Partnership EP/W524633/1
- LLeibniz-Gemeinschaft