New basis set for the prediction of the specific rotation in flexible biological molecules-Reference-Cited by-同舟云学术

New basis set for the prediction of the specific rotation in flexible biological molecules

Published:2016 Issue:24 Volume:6 Page:19897-19902
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Baranowska-Łączkowska Angelika¹²³⁴,Łączkowski Krzysztof Z.⁵⁶⁷⁸⁴,Henriksen Christian⁹¹⁰¹¹¹²,Fernández Berta¹³¹⁴¹⁵¹⁶,Kozak Marta¹²³⁴,Zielińska Sylwia⁵⁶⁷⁸⁴

Affiliation:

1. Institute of Physics

2. Kazimierz Wielki University

3. PL-85072 Bydgoszcz

4. Poland

5. Department of Chemical Technology and Pharmaceuticals

6. Faculty of Pharmacy

7. Collegium Medicum Nicolaus Copernicus University

8. PL-85089 Bydgoszcz

9. Department of Applied Mathematics and Computer Science

10. Technical University of Denmark

11. 2800 Kgs. Lynbgy

12. Denmark

13. Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS)

14. University of Santiago de Compostela

15. E-15782 Santiago de Compostela

16. Spain

Abstract

A novel method based on increasingly accurate calculations is used to obtain the main conformers of a set of nine flexible molecules. Their specific rotation is evaluated using the recently developed ORP basis set.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C5RA20186A

Reference28 articles.

1. Calculation of Optical Rotation Using Density Functional Theory

2. Optical rotation studied by density-functional and coupled-cluster methods

3. Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

4. Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

5. Optical Rotation Calculation of a Highly Flexible Molecule: The Case of Paraconic Acid

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