Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation
A simplified molecular-dynamics-based electronic circular dichroism (ECD) approach was tested on three condensed derivatives with limited conformational flexibility and an isochroman-2H-chromene hybrid, the ECD spectra of which could not be precisely reproduced by the conventional ECD calculation pr...
Elmentve itt :
| Szerzők: | |
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2024
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| Sorozat: | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
25 No. 12 |
| Tárgyszavak: | |
| doi: | 10.3390/ijms25126453 |
| mtmt: | 34999575 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/33079 |