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Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Conformational changes of the pyranose rings: computer simulations

2011/03/D/ST4/01230

Keywords:

carbohydrates ring conformations molecular modeling transition states

Descriptors:

  • ST4_13: Solid-state chemistry, surface physicochemistry
  • ST4_15: Colloid chemistry
  • ST4_14: Catalysis

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

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Wojciech Płaziński 

Number of co-investigators in the project: 3

Call: SONATA 2 - announced on 2011-09-15

Amount awarded: 262 400 PLN

Project start date (Y-m-d): 2012-08-29

Project end date (Y-m-d): 2015-08-28

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Serwer obliczeniowy oparty na technologii GPU (120 000 PLN)
  2. Przenośny komputer typu notebook + podstawowe oprogramowani (2 000 PLN)

Information in the final report

  • Publication in academic press/journals (7)
  1. Kinetic characteristics of conformational changes in the hexopyranose rings.
    Authors:
    W. Plazinski, M. Drach
    Academic press:
    Carbohydrate Research (rok: 2015, tom: 416, strony: 41-50), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.carres.2015.08.010 - link to the publication
  2. 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 (rok: 2016, tom: 423, strony: 43–48), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.carres.2016.01.007 - link to the publication
  3. 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 (rok: 2015, tom: 415, strony: 17-27), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.carres.2015.07.018 - link to the publication
  4. Water-catalyzed mechanism of the ring-opening reaction of glucose.
    Authors:
    W. Plazinski, A. Plazinska, M. Drach
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2015, tom: 17, strony: 21622-21629), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C5CP03357H - link to the publication
  5. 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 (rok: 2016, tom: 37, strony: 354-365), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/jcc.24229 - link to the publication
  6. 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 (rok: 2016, tom: 18, strony: 9626-9635), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6cp00809g - link to the publication
  7. The dynamics of the conformational changes in the hexopyranose ring: a transition path sampling approach
    Authors:
    W. Plazinski, M. Drach
    Academic press:
    RSC Advances (rok: 2014, tom: 4, strony: 25028-25039), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c4ra03410d - link to the publication

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