Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Bernd, Ensing"'
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-12 (2023)
Abstract Non-target analysis combined with liquid chromatography high resolution mass spectrometry is considered one of the most comprehensive strategies for the detection and identification of known and unknown chemicals in complex samples. However,
Externí odkaz:
https://doaj.org/article/566fe7114bc44d71961ffb93773e01d8
Publikováno v:
PLoS Computational Biology, Vol 18, Iss 5, p e1010113 (2022)
Hoogsteen (HG) base pairing is characterized by a 180° rotation of the purine base with respect to the Watson-Crick-Franklin (WCF) motif. Recently, it has been found that both conformations coexist in a dynamical equilibrium and that several biologi
Externí odkaz:
https://doaj.org/article/a2b60f9c0a1b4185a68e2fad9e2a74f1
Autor:
Bernd Ensing, Ambuj Tiwari, Martijn Tros, Johannes Hunger, Sérgio R. Domingos, Cristóbal Pérez, Gertien Smits, Mischa Bonn, Daniel Bonn, Sander Woutersen
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Polyethers are ubiquitous in our daily lives, and display counterintuitive solubilities in water. Here the authors show, by ultrafast spectroscopies and computations, that solubility does not depend on steric factors but on the interaction of water m
Externí odkaz:
https://doaj.org/article/04ed96ac21cd43faaa07c979d6cd00dd
Autor:
Ying Wang, Yadong He, Zhou Yu, Jianwei Gao, Stephanie ten Brinck, Carla Slebodnick, Gregory B. Fahs, Curt J. Zanelotti, Maruti Hegde, Robert B. Moore, Bernd Ensing, Theo J. Dingemans, Rui Qiao, Louis A. Madsen
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Double helix structures appear widely in nature, but only rarely in synthetic non-chiral macromolecules. Here the authors describe a double helix in a densely charged aromatic polyamide, which exhibits an axial rigidity persistence length of ~ 1 μm,
Externí odkaz:
https://doaj.org/article/d70ac71e354043c79a458578ff941e1f
Publikováno v:
Green Energy & Environment, Vol 4, Iss 1, Pp 20-28 (2019)
Typically, a Lewis acid and a Lewis base can react with each other and form a classical Lewis adduct. The neutralization reaction can however be prevented by ligating the acid and base with bulky substituents and the resulting complex is known as a
Externí odkaz:
https://doaj.org/article/63198f4724b64438900bfefeebc8daca
Contemporary complex samples require sophisticated methods for full analysis. This work describes the development of a Bayesian optimization algorithm for automated and unsupervised development of gradient programs. The algorithm was tailored to LC u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba6bdd866c2c2e26ee1058a18a2afb8e
https://doi.org/10.26434/chemrxiv-2022-rbq49
https://doi.org/10.26434/chemrxiv-2022-rbq49
Autor:
Tijmen Bos, Jim Boelrijk, Stef Molenaar, Brian van 't Veer, Leon Niezen, Denice van Herwerden, Saer Samanipour, Dwight Stoll, Patrick Forré, Bernd Ensing, Govert Somsen, Bob Pirok
The great potential gains in separation power and analysis time that can result from rigorously optimizing LC-MS and 2D-LC-MS methods for routine measurements has prompted many scientists to develop computer-aided method-development tools. The applic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6efa9fe42cf671d3cc07c83ad4c1e44
https://doi.org/10.26434/chemrxiv-2022-7vtxs
https://doi.org/10.26434/chemrxiv-2022-7vtxs
Autor:
Alberto Pérez de Alba Ortíz, Oleksandr O. Sofronov, Huib J. Bakker, Giulia Giubertoni, Bernd Ensing
Publikováno v:
The Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 11(9), 3466-3472. American Chemical Society
Journal of Physical Chemistry Letters, 11(9), 3466-3472. American Chemical Society
The carboxyl (COOH) side chain groups of amino acids, such as aspartic acid, play an important role in biochemical processes, including enzymatic proton transport. In many theoretical studies, it was found that the (bio)chemical reactivity of the car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a9ad596b19217f90136e2c61b8aade5
https://doi.org/10.1021/acs.jpclett.0c00711
https://doi.org/10.1021/acs.jpclett.0c00711
Publikováno v:
Physical Chemistry Chemical Physics, 22(35), 19940-19947. Royal Society of Chemistry
We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations. To assess the roles of the hydrophobic and hydrophilic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f26d8ac5b7d36a614bf99c62e60584f2
https://doi.org/10.1039/d0cp01209b
https://doi.org/10.1039/d0cp01209b
Autor:
Rakesh C. Puthenkalathil, Bernd Ensing
Publikováno v:
Journal of Physical Chemistry B, 126(2), 403-411. American Chemical Society
The Journal of Physical Chemistry. B
The Journal of Physical Chemistry. B
Di-iron hydrogenases are a class of enzymes that are capable of reducing protons to form molecular hydrogen with high efficiency. In addition to the catalytic site, these enzymes have evolved dedicated pathways to transport protons and electrons to t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::892f4cd5fa1b3350b5dd92bfc5f8f1ae
https://dare.uva.nl/personal/pure/en/publications/fast-proton-transport-in-fefe-hydrogenase-via-a-flexible-channel-and-a-proton-hole-mechanism(53ce7ee4-f5a7-47fa-8a84-0f6014bcac58).html
https://dare.uva.nl/personal/pure/en/publications/fast-proton-transport-in-fefe-hydrogenase-via-a-flexible-channel-and-a-proton-hole-mechanism(53ce7ee4-f5a7-47fa-8a84-0f6014bcac58).html