Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

Autor: Knoch, Fabian, Schäfer, Ken, Diezemann, Gregor, Speck, Thomas

Publikováno v: J. Chem. Phys. 148, 044109 (2018)

We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from molecular

Externí odkaz: http://arxiv.org/abs/1710.09699

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations.

Autor: Kato, Takashi, Schäfer, Ken, Jaschonek, Stefan, Gauss, Jürgen, Diezemann, Gregor

Publikováno v: Journal of Chemical Physics; 7/28/2019, Vol. 151 Issue 4, pN.PAG-N.PAG, 10p, 1 Diagram, 2 Charts, 10 Graphs

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Molekulardynamik-Simulationen von mechanisch und thermodynamisch induzierter Kinetik supramolekularer Konformationsänderungen

Autor: Schäfer, Ken Alexander

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a3c67226105e0b4a11c8a0503181d83a

Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment

Autor: Kolli, Hima Bindu, De Nicola, Antonio, Bore, Sigbjørn Løland, Schäfer, Ken, Diezemann, Gregor, Gauss, Jürgen, Kawakatsu, Toshihiro, Lu, Zhong-Yuan, Zhu, You-Liang, Milano, Giuseppe, Cascella, Michele

Publikováno v: Kolli, Hima Bindu De Nicola, Antonio Bore, Sigbjørn Løland Schäfer, Ken Diezemann, Gregor Gauss, Jürgen Kawakatsu, Toshihiro Lu, Zhong-Yuan Zhu, You-Liang Milano, Giuseppe Cascella, Michele . Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment. Jo
Jo

Externí odkaz: http://hdl.handle.net/10852/69423
https://www.duo.uio.no/bitstream/handle/10852/69423/2/MS_hPF_electrostatics_R1.pdf