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of 49
pro vyhledávání: '"von Bülow, Sören"'
Recent years have seen tremendous developments in the use of machine learning models to link amino acid sequence, structure and function of folded proteins. These methods are, however, rarely applicable to the wide range of proteins and sequences tha
Externí odkaz:
http://arxiv.org/abs/2410.15940
In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the rescaling of the box by the barostat results in unbounded
Externí odkaz:
http://arxiv.org/abs/2303.09418
Autor:
Tsai, Yu-Xi, Chang, Ning-En, Reuter, Klaus, Chang, Hao-Ting, Yang, Tzu-Jing, von Bülow, Sören, Sehrawat, Vidhi, Zerrouki, Noémie, Tuffery, Matthieu, Gecht, Michael, Grothaus, Isabell Louise, Colombi Ciacchi, Lucio, Wang, Yong-Sheng, Hsu, Min-Feng, Khoo, Kay-Hooi, Hummer, Gerhard, Hsu, Shang-Te Danny, Hanus, Cyril, Sikora, Mateusz
Publikováno v:
In Cell 29 February 2024 187(5):1296-1311
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules. Nonlinearitie
Externí odkaz:
http://arxiv.org/abs/2003.09193
In molecular dynamics simulations under periodic boundary conditions, particle positions are typically wrapped into a reference box. For diffusion coefficient calculations using the Einstein relation, the particle positions need to be unwrapped. Here
Externí odkaz:
http://arxiv.org/abs/2003.09205
Publikováno v:
Protein Science: A Publication of the Protein Society; Nov2024, Vol. 33 Issue 11, p1-14, 14p
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2019 May . 116(20), 9843-9852.
Externí odkaz:
https://www.jstor.org/stable/26705222
Autor:
von Bülow, Sören1 (AUTHOR), Sikora, Mateusz1,2 (AUTHOR), Blanc, Florian E. C.1 (AUTHOR), Covino, Roberto3 (AUTHOR), Hummer, Gerhard1,4 (AUTHOR) gerhard.hummer@biophys.mpg.de
Publikováno v:
PLoS Computational Biology. 1/24/2023, Vol. 19 Issue 1, p1-15. 15p. 1 Color Photograph, 1 Diagram, 2 Charts, 3 Graphs.
Autor:
Xu, Emma-Ruoqi *, von Bülow, Sören *, Chen, Po-Chia, Lenting, Peter J., Kolšek, Katra, Aponte-Santamaría, Camilo, Simon, Bernd, Foot, Jaelle, Obser, Tobias, Schneppenheim, Reinhard, Gräter, Frauke, Denis, Cécile V., Wilmanns, Matthias *, Hennig, Janosch
Publikováno v:
In Blood 24 January 2019 133(4):366-376
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