Conformational changes of the pyranose rings: computer simulations
2011/03/D/ST4/01230
Keywords
Descriptors
- ST4_13: Chemia fizyczna układów biologicznych
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST4_14: Reakcje chemiczne: mechanizmy, termodynamika, kinetyka i kataliza
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN
Voivodeship: małopolskie
Principal investigator (from the host institution)
Number of co-investigators in the project: 3
Call
SONATA 2 – announced on 2011-09-15
- Amount awarded
- 262 400 PLN
- Project start date
- 2012-08-29
- Project end date
- 2015-08-28
- Project duration
- 36 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- Przenośny komputer typu notebook + podstawowe oprogramowani. Cost: 2 000 PLN
- Serwer obliczeniowy oparty na technologii GPU. Cost: 120 000 PLN
Information in the final report
Publication in academic press/journals (7)
-
Revision of the GROMOS 56A6CARBO force field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains
- Authors:
- W. Plazinski, A. Lonardi, P.H. Hünenberger
- Academic press:
- Journal of Computational Chemistry (year: 2016, volume: 37, pages: 354-365), Publisher: Wiley
- Status:
- Published
- DOI:
- 10.1002/jcc.24229 – link to the publication
-
Ring inversion properties of 1→2, 1→3 and 1→6-linked hexopyranoses and their correlation with the conformation of glycosidic linkages
- Authors:
- W. Plazinski, M. Drach, A. Plazinska
- Academic press:
- Carbohydrate Research (year: 2016, volume: 423, pages: 43–48), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.carres.2016.01.007 – link to the publication
-
Acyclic forms of aldohexoses and ketohexoses in aqueous and DMSO solutions: conformational features studied using molecular dynamics simulations
- Authors:
- W. Plazinski, A. Plazinska, M. Drach
- Academic press:
- Physical Chemistry Chemical Physics (year: 2016, volume: 18, pages: 9626-9635), Publisher: Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/c6cp00809g – link to the publication
-
The influence of the hexopyranose ring geometry on the conformation of glycosidic linkages investigated using molecular dynamics simulations.
- Authors:
- W. Plazinski, M. Drach
- Academic press:
- Carbohydrate Research (year: 2015, volume: 415, pages: 17-27), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.carres.2015.07.018 – link to the publication
-
Water-catalyzed mechanism of the ring-opening reaction of glucose.
- Authors:
- W. Plazinski, A. Plazinska, M. Drach
- Academic press:
- Physical Chemistry Chemical Physics (year: 2015, volume: 17, pages: 21622-21629), Publisher: The Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/C5CP03357H – link to the publication
-
Kinetic characteristics of conformational changes in the hexopyranose rings.
- Authors:
- W. Plazinski, M. Drach
- Academic press:
- Carbohydrate Research (year: 2015, volume: 416, pages: 41-50), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.carres.2015.08.010 – link to the publication
-
The dynamics of the conformational changes in the hexopyranose ring: a transition path sampling approach
- Authors:
- W. Plazinski, M. Drach
- Academic press:
- RSC Advances (year: 2014, volume: 4, pages: 25028-25039), Publisher: The Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/c4ra03410d – link to the publication