The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling

Autor: Ana V. Cunha, Remco W. A. Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft, Wouter Herrebout

Publikováno v: Molecules, Vol 28, Iss 2, p 772 (2023)

The halogen bond complexes CF3X⋯Y and C2F3X⋯Y, with Y = furan, thiophene, selenophene and X = Cl, Br, I, have been studied by using DFT and CCSD(T) in order to understand which factors govern the interaction between the halogen atom X and the aro

Externí odkaz: https://doaj.org/article/7c08e5b4ee9943cdbc9a5753f3d7b7e5

Total Synthesis of the Alleged Structure of Crenarchaeol Enables Structure Revision**

Autor: Ana V. Cunha, Mira Holzheimer, Adriaan J. Minnaard, Remco W. A. Havenith, Jaap S. Sinninghe Damsté, Stefan Schouten

Publikováno v: Angewandte Chemie (International Ed. in English)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Angewandte Chemie (International ed. in English), 60(32), 17504-17513. WILEY-V C H VERLAG GMBH

Crenarchaeol is a glycerol dialkyl glycerol tetraether lipid produced exclusively in Archaea of the phylum Thaumarchaeota. This membrane‐spanning lipid is undoubtedly the structurally most sophisticated of all known archaeal lipids and an iconic mo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d8bff48845090453f235b910186e667
https://doi.org/10.1002/anie.202105384

Cover Feature: Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease (Chem. Eur. J. 42/2022)

Autor: João T. S. Coimbra, Rui P. P. Neves, Ana V. Cunha, Maria J. Ramos, Pedro A. Fernandes

Publikováno v: Chemistry – A European Journal. 28

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6d583809fd49e8cee2aedd19205eb1c3
https://doi.org/10.1002/chem.202202001

Towards the Accurate Thermodynamic Characterization of Enzyme Reaction Mechanisms

Autor: Rui Neves, Pedro Fernandes, Ana V. Cunha, Maria Joao Ramos

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry. 23(13)

We employed QM/MM molecular dynamics (MD) simulations to characterize the rate-limiting step of the glycosylation reaction of pancreatic α-amylase with combined DFT/molecular dynamics methods (PBE/def2-SVP : AMBER). Upon careful choice of four start

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::545a3e008d17632e054fd06c9c732030
https://pubmed.ncbi.nlm.nih.gov/35499146

Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c

Autor: Guillaume Le Breton, Thomas L. C. Jansen, Ana V. Cunha, Jens Bredenbeck, Luuk J. G. W. van Wilderen, Youssef El Khoury

Publikováno v: Journal of Chemical Physics, 154(12):124201. AMER INST PHYSICS
Journal of Chemical Physics
Journal of Chemical Physics, 2021, 154 (12), pp.124201. ⟨10.1063/5.0039969⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (12), pp.124201. ⟨10.1063/5.0039969⟩

Amide I difference spectroscopy is widely used to investigate protein function and structure changes. In this article, we show that the common approach of assigning features in amide I difference signals to distinct secondary structure elements in ma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05106af69d60188aad318c167bb6f23c
https://research.rug.nl/en/publications/10d54f3c-e081-45cf-a2a6-102cf4bb0187