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Physical interpretation of the substituent effects on adenine and its intermolecular interactions

2016/23/B/ST4/00082

Keywords:

substituent effect adenine tautomers

Descriptors:

  • ST4_1: Physical chemistry, chemical physics
  • ST4_15: Colloid chemistry
  • ST4_13: Solid-state chemistry, surface physicochemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Politechnika Warszawska, Wydział Chemiczny

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Halina Szatyłowicz 

Number of co-investigators in the project: 4

Call: OPUS 12 - announced on 2016-09-15

Amount awarded: 220 560 PLN

Project start date (Y-m-d): 2017-07-28

Project end date (Y-m-d): 2021-04-27

Project duration:: 45 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. komputer (6 000 PLN)
  2. notebook (5 000 PLN)

Information in the final report

  • Publication in academic press/journals (11)
  • Articles in post-conference publications (7)
  1. Classical and Reverse Substituent Effects in Substituted Anthrol Derivatives
    Authors:
    H. Szatylowicz, M.A. Domanski, T.M. Krygowski
    Academic press:
    ChemistryOpen (rok: 2019, tom: 8, strony: 64-73), Wydawca: Wiley Online Library
    Status:
    Published
    DOI:
    10.1002/open.201800234 - link to the publication
  2. Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs
    Authors:
    O.A. Stasyuk, M. Sola, M. Swart, C. Fonseca Guerra,T.M. Krygowski, H. Szatylowicz
    Academic press:
    ChemPhysChem (rok: 2020, tom: 21, strony: 2112-2126), Wydawca: Wiley-VCH, Chemistry Europe, European Chemical Societies Publishing
    Status:
    Published
    DOI:
    10.1002/cphc.202000434 - link to the publication
  3. Effect of solvent and substituent on tautomeric preferences of amine-adenine tautomers
    Authors:
    A. Jezuita, P.A. Wieczorkiewicz, H. Szatylowicz, T.M. Krygowski
    Academic press:
    ACS Omega (rok: 2021, tom: 6, strony: 18890-18903), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.1c02118 - link to the publication
  4. Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
    Authors:
    H. Szatylowicz, P.H. Marek, O.A. Stasyuk, T.M. Krygowski, M. Sola
    Academic press:
    RSC Advances (rok: 2020, tom: 10, strony: 23350-23358), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0ra04585c - link to the publication
  5. Stacking of nucleic acid bases: optimization of the computational approach - the case of adenine dimers
    Authors:
    P.H. Marek, H. Szatylowicz, T.M. Krygowski
    Academic press:
    Structural Chemistry (rok: 2019, tom: 30, strony: 351-359), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-018-1253-7 - link to the publication
  6. Aromaticity of nucleic acid bases
    Authors:
    H. Szatylowicz, O.A. Stasyuk, M. Sola, T.M. Krygowski
    Academic press:
    WIREs Computational Molecular Science (rok: 2021, tom: 11, strony: e1509), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/wcms.1509 - link to the publication
  7. Aromaticity of the most stable adenine and purine tautomers in terms of Hückel's 4N+2 principle
    Authors:
    A. Jezuita, H. Szatylowicz, P.H. Marek, T.M. Krygowski
    Academic press:
    Tetrahedron (rok: 2019, tom: 75, strony: 130474), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.tet.2019.130474 - link to the publication
  8. Solvent effect on the stability and reverse substituent effect in nitropurine tautomers
    Authors:
    A. Jezuita, P.A. Wieczorkiewicz, H. Szatylowicz, T.M. Krygowski
    Academic press:
    Symmetry (rok: 2021, tom: 13, strony: 1223), Wydawca: MPDI
    Status:
    Published
    DOI:
    10.3390/sym13071223 - link to the publication
  9. Impact of the Substituents on the Electronic Structure of the Four Most Stable Tautomers of Purine and Their Adenine Analogues
    Authors:
    A. Jezuita, H. Szatylowicz, T.M. Krygowski
    Academic press:
    ACS Omega (rok: 2020, tom: 5, strony: 11570-11577), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.0c00820 - link to the publication
  10. Substituent effects on the stability of the four most stable tautomers of adenine and purine
    Authors:
    H. Szatylowicz, A. Jezuita, P.H. Marek, T.M. Krygowski
    Academic press:
    RSC Adv. (rok: 2019, tom: 9, strony: 31343-31356), Wydawca: The Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c9ra04615a - link to the publication
  11. Mutual Relations between Substituent Eect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs
    Authors:
    P.A. Wieczorkiewicz, H. Szatylowicz, T.M. Krygowski
    Academic press:
    Molecules (rok: 2020, tom: 25, strony: 3688), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules25163688 - link to the publication
  1. Physical Interpretation of the Substituent Effect - the Quantum Chemistry Approach
    Authors:
    H. Szatylowicz
    Conference:
    24th IUPAC International Conference on Physical Organic Chemistry (rok: 2018, ), Wydawca: ISBN: 978-989-8859-35-8
    Data:
    konferencja 1-6 July 2018
    Status:
    Published
  2. Aromaticity of the most stable adenine and purine tautomers in terms of electronic structure and Huckel's 4N+2 principle
    Authors:
    A. Jezuita, H. Szatylowicz, P.H. Marek, T.M. Krygowski
    Conference:
    40th European Meeting on Physical Organic Chemistry "Structure and Reactivity" (rok: 2019, ), Wydawca: University of Lodz
    Data:
    konferencja 2019-06-03 - 2019-06-07
    Status:
    Published
  3. Wpływ efektu podstawnikowego na stabilność tautomerów adeniny
    Authors:
    A. Jezuita, H. Szatyłowicz, T.M. Krygowski
    Conference:
    61. Zjazd Naukowy Polskiegho Towarzystwa Chemicznego (rok: 2018, ), Wydawca: PTChem ISBN 978-83-60988-27-5
    Data:
    konferencja 17-21 września 2018
    Status:
    Published
  4. Zastosowanie metod chemii kwantowej do opisu efektu podstawnikowego
    Authors:
    H. Szatyłowicz
    Conference:
    61. Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2018, ), Wydawca: PTChem ISBN 978-83-60988-27-5
    Data:
    konferencja 17-21 września 2018
    Status:
    Published
  5. Energetyczna charakterystyka efektu podstawnikowego w najbardziej stabilnych tautomerach adeniny i puryny
    Authors:
    A. Jezuita, H. Szatylowicz, P.H. Marek, T.M. Krygowski
    Conference:
    62. Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2019, ), Wydawca: PTChem
    Data:
    konferencja 2019-09-02 - 2019-09-06
    Status:
    Published
  6. Interrelation between the substituent effect, hydrogen bonding and aromaticity in quartets of substituted 9H adenine tautomer
    Authors:
    H. Szatylowicz, P.H. Marek, O.A. Stsyuk, T.M. Krygowski, M. Sola
    Conference:
    23rd International Conference on "Horizons in Hydrogen Bond Research" (rok: 2019, ), Wydawca: Vrije Universiteit Amsterdam
    Data:
    konferencja 2019-09-24 - 2019-09-27
    Status:
    Published
  7. Physical Interpretation of the Substituent Effect - the Quantum Chemistry Approch
    Authors:
    H. Szatylowicz
    Conference:
    4th Polish-Taiwanese Conference "From Molecular Modeling to Nano- and Biotechnology (rok: 2018, ), Wydawca: University of Opole
    Data:
    konferencja 19-31 August 2018
    Status:
    Published

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