Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Peter C. Kroon"'
Autor:
Fabian Grünewald, Riccardo Alessandri, Peter C. Kroon, Luca Monticelli, Paulo C. T. Souza, Siewert J. Marrink
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
To facilitate the rational design of (nano)-materials and biomacromolecules by MD simulations, the authors present the polyply suite, featuring a graph matching algorithm and a random walk protocol for generating multi-scale polymeric topologies and
Externí odkaz:
https://doaj.org/article/2f66b81bff3e43829c65a5e4b1612a5b
Autor:
Vincent Nieto, Valentina Corradi, Siewert J. Marrink, Matti Javanainen, Peter C. Kroon, Ilpo Vattulainen, Hector Martinez-Seara, D. Peter Tieleman, Alex H. de Vries, Jan Domański, Hanif M. Khan, Robert B. Best, Ilias Patmanidis, Sebastian Thallmair, Ignacio Faustino, Xavier Periole, Jonathan Barnoud, Tsjerk A. Wassenaar, Josef Melcr, Nathalie Reuter, Haleh Abdizadeh, Bart M H Bruininks, Paulo C. T. Souza, Fabian Grünewald, Riccardo Alessandri, Luca Monticelli
Publikováno v:
Nature Methods, 18, 382-388. Nature Publishing Group
Nature Methods
Souza, P C T, Alessandri, R, Barnoud, J, Thallmair, S, Faustino, I, Grünewald, F, Patmanidis, I, Abdizadeh, H, Bruininks, B M H, Wassenaar, T A, Kroon, P C, Melcr, J, Nieto, V, Corradi, V, Khan, H M, Domański, J, Javanainen, M, Martinez-Seara, H, Reuter, N, Best, R B, Vattulainen, I, Monticelli, L, Periole, X, Tieleman, D P, de Vries, A H & Marrink, S J 2021, ' Martini 3 : a general purpose force field for coarse-grained molecular dynamics ', Nature Methods, vol. 18, no. 4, pp. 382-388 . https://doi.org/10.1038/s41592-021-01098-3
Nature Methods
Souza, P C T, Alessandri, R, Barnoud, J, Thallmair, S, Faustino, I, Grünewald, F, Patmanidis, I, Abdizadeh, H, Bruininks, B M H, Wassenaar, T A, Kroon, P C, Melcr, J, Nieto, V, Corradi, V, Khan, H M, Domański, J, Javanainen, M, Martinez-Seara, H, Reuter, N, Best, R B, Vattulainen, I, Monticelli, L, Periole, X, Tieleman, D P, de Vries, A H & Marrink, S J 2021, ' Martini 3 : a general purpose force field for coarse-grained molecular dynamics ', Nature Methods, vol. 18, no. 4, pp. 382-388 . https://doi.org/10.1038/s41592-021-01098-3
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 (http://cgmartini.nl), with an improved interaction balance, new bead types and expanded ability to include specific inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1fe1d2646ea2c4aa330b9fd3b0ab46d
https://hdl.handle.net/11370/27f1d65b-ff4d-4290-9fc8-b019e36c5c2e
https://hdl.handle.net/11370/27f1d65b-ff4d-4290-9fc8-b019e36c5c2e
Autor:
Gaël Schaeffer, Marcel J. Eleveld, Jim Ottelé, Peter C. Kroon, Pim W. J. M. Frederix, Shuo Yang, Sijbren Otto
Publikováno v:
Journal of the American Chemical Society, 144(14), 6291-6297. AMER CHEMICAL SOC
Unraveling how chemistry can give rise to biology is one of the greatest challenges of contemporary science. Achieving life-like properties in chemical systems is therefore a popular topic of research. Synthetic chemical systems are usually determini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0d5a73f59b10a83b1279bf8de7276b1
https://pubmed.ncbi.nlm.nih.gov/35357150
https://pubmed.ncbi.nlm.nih.gov/35357150
Autor:
Jim Ottelé, Peter C. Kroon, Wouter H. Roos, Guillermo Monreal Santiago, Omer Markovitch, Sijbren Otto, Marc C. A. Stuart, Pim W. J. M. Frederix, Sourav Maity, Siewert J. Marrink
Publikováno v:
J. Am. Chem. Soc.
Journal of the American Chemical Society
Journal of the American Chemical Society, 142(32), 13709-13717. AMER CHEMICAL SOC
Journal of the American Chemical Society
Journal of the American Chemical Society, 142(32), 13709-13717. AMER CHEMICAL SOC
Self-assembly features prominently in fields ranging from materials science to biophysical chemistry. Assembly pathways, often passing through transient intermediates, can control the outcome of assembly processes. Yet, the mechanisms of self-assembl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::febeb8a72691d15c2a46820e7225f964
https://doi.org/10.1021/jacs.0c02635
https://doi.org/10.1021/jacs.0c02635
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2199
Enhancement of proteins by PEGylation is an active area of research. However, the interactions between polymer and protein are far from fully understood. To gain a better insight into these interactions or even make predictions, molecular dynamics (M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::88d21b20082c23bd735b6ac278cc7798
https://pubmed.ncbi.nlm.nih.gov/33125658
https://pubmed.ncbi.nlm.nih.gov/33125658
Publikováno v:
Biophysical Journal. 114:676a-677a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72e52e1bb4f248bbc6c8512eeea6a639
https://doi.org/10.1016/j.bpj.2017.11.3648
https://doi.org/10.1016/j.bpj.2017.11.3648