Information bottleneck in peptide conformation determination by x-ray absorption spectroscopy

Autor: Eemeli A Eronen, Anton Vladyka, Florent Gerbon, Christoph J Sahle, Johannes Niskanen

Publikováno v: Journal of Physics Communications, Vol 8, Iss 2, p 025001 (2024)

We apply a recently developed technique utilizing machine learning for statistical analysis of computational nitrogen K-edge spectra of aqueous triglycine. This method, the emulator-based component analysis, identifies spectrally relevant structural

Externí odkaz: https://doaj.org/article/d83c1403934e4b2a86ec82c9c0ed0c80

Time-resolved soft X-ray absorption spectroscopy in transmission mode on liquids at MHz repetition rates

Autor: Mattis Fondell, Sebastian Eckert, Raphael M. Jay, Christian Weniger, Wilson Quevedo, Johannes Niskanen, Brian Kennedy, Florian Sorgenfrei, Daniel Schick, Erika Giangrisostomi, Ruslan Ovsyannikov, Katrin Adamczyk, Nils Huse, Philippe Wernet, Rolf Mitzner, Alexander Föhlisch

Publikováno v: Structural Dynamics, Vol 4, Iss 5, Pp 054902-054902-11 (2017)

We present a setup combining a liquid flatjet sample delivery and a MHz laser system for time-resolved soft X-ray absorption measurements of liquid samples at the high brilliance undulator beamline UE52-SGM at Bessy II yielding unprecedented statis

Externí odkaz: https://doaj.org/article/440ac68ecceb4b3db61d060695ae5659

Hydration in aqueous NaCl

Autor: Christoph J. Sahle, Emmanuelle de Clermont Gallerande, Johannes Niskanen, Alessandro Longo, Mirko Elbers, Martin A. Schroer, Christian Sternemann, Sandro Jahn

Publikováno v: Physical Chemistry Chemical Physics. 24:16075-16084

Atomistic details about the hydration of ions in aqueous solutions are still debated due to the disordered and statistical nature of the hydration process. However, many processes from biology, physical chemistry to materials sciences rely on the com

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42d8f2f7f9006543e8065d9a4c32b3b0
https://doi.org/10.1039/d2cp00162d

Cuts through the manifold of molecular H

Autor: Annette, Pietzsch, Johannes, Niskanen, Vinicius, Vaz da Cruz, Robby, Büchner, Sebastian, Eckert, Mattis, Fondell, Raphael M, Jay, Xingye, Lu, Daniel, McNally, Thorsten, Schmitt, Alexander, Föhlisch

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America. 119(28)

The fluctuating hydrogen bridge bonded network of liquid water at ambient conditions entails a varied ensemble of the underlying constituting H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a03356784af5853b7c9e7d6969566fe4
https://pubmed.ncbi.nlm.nih.gov/35787045

Disentangling sequential and concerted fragmentations of molecular polycations with covariant native frame analysis

Autor: Joseph W. McManus, Tiffany Walmsley, Kiyonobu Nagaya, James R. Harries, Yoshiaki Kumagai, Hiroshi Iwayama, Michael N.R. Ashfold, Mathew Britton, Philip H. Bucksbaum, Briony Downes-Ward, Taran Driver, David Heathcote, Paul Hockett, Andrew J. Howard, Edwin Kukk, Jason W. L. Lee, Yusong Liu, Dennis Milesevic, Russell S. Minns, Akinobu Niozu, Johannes Niskanen, Andrew J. Orr-Ewing, Shigeki Owada, Daniel Rolles, Patrick A. Robertson, Artem Rudenko, Kiyoshi Ueda, James Unwin, Claire Vallance, Michael Burt, Mark Brouard, Ruaridh Forbes, Felix Allum

Publikováno v: McManus, J W, Walmsley, T, Nagaya, K, Harries, J R, Kumagai, Y, Iwayama, H, Ashfold, M N R, Britton, M, Bucksbaum, P H, Downes-Ward, B, Driver, T, Heathcote, D, Hockett, P, Howard, A J, Kukk, E, Lee, J W L, Liu, Y, Milesevic, D, Minns, R S, Niozu, A, Niskanen, J, Orr-Ewing, A J, Owada, S, Rolles, D, Robertson, P A, Rudenko, A, Ueda, K, Unwin, J, Vallance, C, Burt, M, Brouard, M, Forbes, R & Allum, F 2022, ' Disentangling sequential and concerted fragmentations of molecular polycations with covariant native frame analysis ', Physical Chemistry Chemical Physics, vol. 24, no. 37, pp. 22699-22709 . https://doi.org/10.1039/D2CP03029B
Physical chemistry, chemical physics 24(37), 22699-22709 (2022). doi:10.1039/D2CP03029B

Physical chemistry, chemical physics 24(37), 22699 - 22709 (2022). doi:10.1039/D2CP03029B
We present results from an experimental ion imaging study into the fragmentation dynamics of 1-iodopropane and 2-iodopropane following interaction with ext

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be2587a9e0f8dfbde0df3aceaac5789e