Physical Chemistry Chemical Physics, volume 22, issue 14, pages 7169-7192
Automated exploration of the low-energy chemical space with fast quantum chemical methods.
Publication type: Journal Article
Publication date: 2020-02-12
Journal:
Physical Chemistry Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 14639076, 14639084
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
We propose and discuss an efficient scheme for the in silico sampling for parts of the molecular chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm. The focus of this work is set on the generation of proper thermodynamic ensembles at a quantum chemical level for conformers, but similar procedures for protonation states, tautomerism and non-covalent complex geometries are also discussed. The conformational ensembles consisting of all significantly populated minimum energy structures normally form the basis of further, mostly DFT computational work, such as the calculation of spectra or macroscopic properties. By using basic quantum chemical methods, electronic effects or possible bond breaking/formation are accounted for and a very reasonable initial energetic ranking of the candidate structures is obtained. Due to the huge computational speedup gained by the fast low-cost quantum chemical methods, overall short computation times even for systems with hundreds of atoms (typically drug-sized molecules) are achieved. Furthermore, specialized applications, such as sampling with implicit solvation models or constrained conformational sampling for transition-states, metal-, surface-, or noncovalently bound complexes are discussed, opening many possible applications in modern computational chemistry and drug discovery. The procedures have been implemented in a freely available computer code called CREST, that makes use of the fast and reliable GFNn-xTB methods.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Pracht P., Bohle F., Grimme S. Automated exploration of the low-energy chemical space with fast quantum chemical methods. // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 14. pp. 7169-7192.
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Pracht P., Bohle F., Grimme S. Automated exploration of the low-energy chemical space with fast quantum chemical methods. // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 14. pp. 7169-7192.
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TY - JOUR
DO - 10.1039/c9cp06869d
UR - https://doi.org/10.1039%2Fc9cp06869d
TI - Automated exploration of the low-energy chemical space with fast quantum chemical methods.
T2 - Physical Chemistry Chemical Physics
AU - Pracht, Philipp
AU - Bohle, Fabian
AU - Grimme, Stefan
PY - 2020
DA - 2020/02/12 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 7169-7192
IS - 14
VL - 22
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2020_Pracht,
author = {Philipp Pracht and Fabian Bohle and Stefan Grimme},
title = {Automated exploration of the low-energy chemical space with fast quantum chemical methods.},
journal = {Physical Chemistry Chemical Physics},
year = {2020},
volume = {22},
publisher = {Royal Society of Chemistry (RSC)},
month = {feb},
url = {https://doi.org/10.1039%2Fc9cp06869d},
number = {14},
pages = {7169--7192},
doi = {10.1039/c9cp06869d}
}
Cite this
MLA
Copy
Pracht, Philipp, et al. “Automated exploration of the low-energy chemical space with fast quantum chemical methods..” Physical Chemistry Chemical Physics, vol. 22, no. 14, Feb. 2020, pp. 7169-7192. https://doi.org/10.1039%2Fc9cp06869d.