Zobrazeno 1 - 10
of 95
pro vyhledávání: '"Köfinger P"'
Autor:
Reuter, Klaus, Köfinger, Jürgen
We report on the design, implementation, optimization, and performance of the CADISHI software package, which calculates histograms of pair-distances of ensembles of particles on CPUs and GPUs. These histograms represent 2-point spatial correlation f
Externí odkaz:
http://arxiv.org/abs/1808.01478
Publikováno v:
Phys. Rev. Lett. 109, 020602 (2012)
Using computer simulations, we study a membrane of parallel narrow pores filled with one-dimensional wires of hydrogen-bonded water molecules. We show that such a membrane is equivalent to a system of effective charges located at opposite sides of th
Externí odkaz:
http://arxiv.org/abs/1805.08921
Publikováno v:
Phys. Rev. Lett. 120, 268104 (2018)
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon nanotubes
Externí odkaz:
http://arxiv.org/abs/1803.04714
Autor:
Lukas S. Stelzl, Lisa M. Pietrek, Andrea Holla, Javier Oroz, Mateusz Sikora, Jürgen Köfinger, Benjamin Schuler, Markus Zweckstetter, Gerhard Hummer
Publikováno v:
JACS Au, Vol 2, Iss 3, Pp 673-686 (2022)
Externí odkaz:
https://doaj.org/article/1ab0d99f678148b7bfcf7450f680de6d
Autor:
Maja Klaus, Emanuele Rossini, Andreas Linden, Karthik S. Paithankar, Matthias Zeug, Zoya Ignatova, Henning Urlaub, Chaitan Khosla, Jürgen Köfinger, Gerhard Hummer, Martin Grininger
Publikováno v:
JACS Au, Vol 1, Iss 12, Pp 2162-2171 (2021)
Externí odkaz:
https://doaj.org/article/cc5a4084c1844ff7be0bc18a8b97db80
Autor:
Hummer, Gerhard, Köfinger, Jürgen
We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characteri
Externí odkaz:
http://arxiv.org/abs/1509.04447
Akademický článek
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Electric field fluctuations play a major role in dissociation reactions in liquid water and determine its vibrational spectroscopic response. Here, we study the statistics of electric fields in liquid water using molecular dynamics computer simulatio
Externí odkaz:
http://arxiv.org/abs/0903.4398
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield a transpa
Externí odkaz:
http://arxiv.org/abs/0902.3112
Autor:
Köfinger, Jürgen, Dellago, Christoph
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within such models,
Externí odkaz:
http://arxiv.org/abs/0711.0577