|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM379612887 |
| 003 |
DE-627 |
| 005 |
20250306203754.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
241031s2025 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/mrc.5491
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1264.xml
|
| 035 |
|
|
|a (DE-627)NLM379612887
|
| 035 |
|
|
|a (NLM)39474663
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Amichetti, Milagros
|e verfasserin
|4 aut
|
| 245 |
1 |
3 |
|a To Gibbs or Not to Gibbs Effect of Entropic Contribution in the NMR Calculations of Flexible and Polar Molecules-Updating the DP4+App
|
| 264 |
|
1 |
|c 2025
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 01.12.2024
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2024 John Wiley & Sons Ltd.
|
| 520 |
|
|
|a The application of quantum-based NMR methods for the structural elucidation of natural and unnatural products has grown significantly. However, accurately calculating the conformational landscape of flexible molecules with intricate intramolecular hydrogen bonding (IHB) networks continues to be a major challenge. In this work, we thoroughly studied the effect of entropic contributions (trough Gibbs free energies calculations) in the DP4+ performance. Our results show that to solve biased systems with strong IHB interactions requires computing the Boltzmann contributions using Gibbs free energies computed with at least triple-ξ basis set and SMD solvation model. In response to this finding, we have updated our DP4+App, a user-friendly Python applet that automates the entire process of calculating DP4+ probabilities. In the new version, the program allows for calculating of conformational contributions at any selected theory level, using either SCF or Gibbs free energies
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a DP4+
|
| 650 |
|
4 |
|a DP4+App
|
| 650 |
|
4 |
|a Gibbs
|
| 650 |
|
4 |
|a conformational landscape
|
| 650 |
|
4 |
|a hydrogen bonding
|
| 700 |
1 |
|
|a Franco, Bruno A
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Zanardi, María Marta
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Sarotti, Ariel M
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 63(2025), 1 vom: 30. Jan., Seite 74-85
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:63
|g year:2025
|g number:1
|g day:30
|g month:01
|g pages:74-85
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/mrc.5491
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 63
|j 2025
|e 1
|b 30
|c 01
|h 74-85
|