Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00489837" target="_blank" >RIV/61388963:_____/18:00489837 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.7b01074" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b01074</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.7b01074" target="_blank" >10.1021/acs.jctc.7b01074</a>
Alternative languages
Result language
angličtina
Original language name
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
Original language description
A carefully selected set of acyclic and cyclic model peptides and several other macrocycles, comprising 13 compounds in total, has been used to calibrate the accuracy of the DFT(-D3) method for conformational energies, employing BP86, PBEO, PBE, B3LYP, BLYP, TPSS, TPSSh, M06-2X, B97-D, OLYP, revPBE, M06-L, SCAN, revTPSS, BH-LYP, and omega B97X-D3 functionals. Both high-and low-energy conformers, 15 or 16 for each compound adding to 196 in total, denoted as the MPCONF196 data set, were included, and the reference values were obtained by the composite protocol, yielding the CCSD(T)/CBS extrapolated energies or their DLPNO-CCSD(T)/CBS equivalents in the case of larger systems. The latter was shown to be in near-quantitative (similar to 0.10-0.15 kcal.mol(-1)) agreement with the canonical CCSD(T), provided the TightPNO setting is used, and, therefore, can be used as the reference for larger systems (likely up to 150-200 atoms) for the problem studied here. At the same time, it was found that many D3-corrected DFT functionals provide results of similar to 1 kcal.mol(-1) accuracy, which we consider as quite encouraging. This result implies that DFT-D3 methods can be, for example, safely used in efficient conformational sampling algorithms. Specifically, the DFT-D3/DZVP-DFT level of calculation seems to be the best trade-off between computational cost and accuracy. Based on the calculated data, we have not found any cheaper variant for the treatment of conformational energies, since the semiempirical methods (including DFTB) provide results of inferior accuracy (errors of 3-5 kcal.mol(-1)).
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
14
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
1254-1266
UT code for WoS article
000427661400010
EID of the result in the Scopus database
2-s2.0-85043998487