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Page 1
Quantitative Estimation of Cyclotide-Induced Bilayer Membrane Disruption by Lipid Extraction with Mesoscopic Simulation.
J Chem Inf Model. 2021 Jun 28;61(6):3027-3040. doi: 10.1021/acs.jcim.1c00332. Epub 2021 May 19.
J Chem Inf Model. 2021.
PMID: 34008405
Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics.
van den Broek K, Kuhn H, Zielesny A.
van den Broek K, et al.
J Cheminform. 2018 May 21;10(1):25. doi: 10.1186/s13321-018-0278-7.
J Cheminform. 2018.
PMID: 29785513
Free PMC article.
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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Ache…
See abstract for full author list ➔
Fechner U, et al. Among authors: van den broek k.
J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5.
J Cheminform. 2016.
PMID: 29270804
Free PMC article.
No abstract available.
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Mesoscopic simulation of phospholipid membranes, peptides, and proteins with molecular fragment dynamics.
Truszkowski A, van den Broek K, Kuhn H, Zielesny A, Epple M.
Truszkowski A, et al. Among authors: van den broek k.
J Chem Inf Model. 2015 May 26;55(5):983-97. doi: 10.1021/ci5006096. Epub 2015 May 5.
J Chem Inf Model. 2015.
PMID: 25902200
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MFsim-an open Java all-in-one rich-client simulation environment for mesoscopic simulation.
van den Broek K, Daniel M, Epple M, Hein JM, Kuhn H, Neumann S, Truszkowski A, Zielesny A.
van den Broek K, et al.
J Cheminform. 2020 May 1;12(1):29. doi: 10.1186/s13321-020-00432-9.
J Cheminform. 2020.
PMID: 33430951
Free PMC article.
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SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation.
van den Broek K, Daniel M, Epple M, Kuhn H, Schaub J, Zielesny A.
van den Broek K, et al.
J Cheminform. 2018 Aug 9;10(1):35. doi: 10.1186/s13321-018-0294-7.
J Cheminform. 2018.
PMID: 30094683
Free PMC article.
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