A brief history of visualizing membrane systems in molecular dynamics simulations

Autor: R. A. Corey, M. Baaden, M. Chavent

Publikováno v: Frontiers in Bioinformatics, Vol 3 (2023)

Understanding lipid dynamics and function, from the level of single, isolated molecules to large assemblies, is more than ever an intensive area of research. The interactions of lipids with other molecules, particularly membrane proteins, are now ext

Externí odkaz: https://doaj.org/article/7a3cea22e21d40d0a9433d3a8a601577

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Multiscale computing for science and engineering in the era of exascale performance

Autor: Alfons G. Hoekstra, Peter V. Coveney, D. P. Coster, Bastien Chopard, Simon Portegies Zwart

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Philosophical Transactions. A, Mathematical, Physical and Engineering Sciences, Vol. 377, No 2142 (2019) P. 20180144
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Philosophical Transactions of the Royal Society A-Mathematical, Physical and Engineering Sciences, 377(2142):20180144. The Royal Society

In this position paper, we discuss two relevant topics: (i) generic multiscale computing on emerging exascale high-performing computing environments, and (ii) the scaling of such applications towards the exascale. We will introduce the different phas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32409eea466a0b656d980aaf835e4d28

A Krylov-based exponential time integrator of the incompressible Navier-Stokes equation

Autor: Kooij, Gijs Levi, Bochev, Mikhail A., Geurts, Bernardus J.

Publikováno v: Proceedings of the 7th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2016)

We present an exponential time integrator for the incompressible Navier-Stokes equation based on the exponential block Krylov (EBK) method.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::2773bcd5ad6d520e5d699a291999845a
https://research.utwente.nl/en/publications/a-krylovbased-exponential-time-integrator-of-the-incompressible-navierstokes-equation(3872deee-f020-43df-9901-bc7e44d66faf).html

Mechanisms of propylene glycol and triacetin pyrolysis

Autor: Christian Tuma, Elyette Martin, Alessandro Curioni, Steffen Stolz, Teodoro Laino, Philippe Moor

Publikováno v: Journal of physical chemistry A, 116(18), 4602-4609. American Chemical Society

Propylene glycol and triacetin are chemical compounds, commonly used as food additives. Though the usage of the pure chemicals is not considered harmful when used as dietary supplements, little is known about the nature of their thermal degradation p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3d659a43a0e6e76a01498b86943b4fd
https://doi.org/10.1021/jp300997d