Publications

1447 Publications visible to you, out of a total of 1447

Abstract

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Author: Ganna Gryn’ova

Date Published: 11th Oct 2023

Publication Type: Journal

Abstract (Expand)

Hydrodynamic flow in the spider duct induces conformational changes in dragline spider silk proteins (spidroins) and drives their assembly, but the underlying physical mechanisms are still elusive. Here we address this challenging multiscale problem with a complementary strategy of atomistic and coarse-grained molecular dynamics simulations with uniform flow. The conformational changes at the molecular level were analyzed for single-tethered spider silk peptides. Uniform flow leads to coiled-to-stretch transitions and pushes alanine residues into β sheet and poly-proline II conformations. Coarse-grained simulations of the assembly process of multiple semi-flexible block copolymers using multi-particle collision dynamics reveal that the spidroins aggregate faster but into low-order assemblies when they are less extended. At medium-to-large peptide extensions (50%–80%), assembly slows down and becomes reversible with frequent association and dissociation events, whereas spidroin alignment increases and alanine repeats form ordered regions. Our work highlights the role of flow in guiding silk self-assembly into tough fibers by enhancing alignment and kinetic reversibility, a mechanism likely relevant also for other proteins whose function depends on hydrodynamic flow.

Authors: Ana M. Herrera-Rodríguez, Anil Kumar Dasanna, Csaba Daday, Eduardo R. Cruz-Chú, Camilo Aponte-Santamaría, Ulrich S. Schwarz, Frauke Gräter

Date Published: 5th Oct 2023

Publication Type: Journal

Abstract

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Authors: Christopher Ehlert, Anna Piras, Ganna Gryn’ova

Date Published: 3rd Oct 2023

Publication Type: Journal

Abstract

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Authors: Wei Zhao, Federico López, J. Maxwell Riestenberg, Michael Strube, Diaaeldin Taha, Steve Trettel

Date Published: 18th Sep 2023

Publication Type: InProceedings

Abstract

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Authors: K. Ertini, G. Folatelli, L. Martinez, M. C. Bersten, J. P. Anderson, C. Ashall, E. Baron, S. Bose, P. J. Brown, C. Burns, J. M. DerKacy, L. Ferrari, L. Galbany, E. Hsiao, S. Kumar, J. Lu, P. Mazzali, N. Morrell, M. Orellana, P. J. Pessi, M. M. Phillips, A. L. Piro, A. Polin, M. Shahbandeh, B. J. Shappee, M. Stritzinger, N. B. Suntzeff, M. Tucker, N. Elias-Rosa, H. Kuncarayakti, C. P. Gutiérrez, A. Kozyreva, T. E. Müller-Bravo, T. -W. Chen, J. T. Hinkle, A. V. Payne, P. Székely, T. Szalai, B. Barna, R. Könyves-Tóth, D. Bánhidi, I. B. Bı́ró, I. Csányi, L. Kriskovits, A. Pál, Zs Szabó, R. Szakáts, K. Vida, J. Vinkó, M. Gromadzki, L. Harvey, M. Nicholl, E. Paraskeva, D. R. Young, B. Englert

Date Published: 8th Sep 2023

Publication Type: Journal

Abstract

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Authors: Marina Roussaki, George E. Magoulas, Theano Fotopoulou, Nuno Santarem, Emile Barrias, Ina Pöhner, Sara Luelmo, Pantelis Afroudakis, Kalliopi Georgikopoulou, Paloma Tejera Nevado, Julia Eick, Eugenia Bifeld, María J. Corral, María Dolores Jiménez-Antón, Bernhard Ellinger, Maria Kuzikov, Irini Fragiadaki, Effie Scoulica, Sheraz Gul, Joachim Clos, Kyriakos C. Prousis, Juan J. Torrado, José María Alunda, Rebecca C. Wade, Wanderley de Souza, Anabela Cordeiro da Silva, Theodora Calogeropoulou

Date Published: 1st Sep 2023

Publication Type: Journal

Abstract

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Authors: Christine E. Collins, Stuart A. Sim, Luke J. Shingles, Sabrina Gronow, Friedrich K. Röpke, Rüdiger Pakmor, Ivo R. Seitenzahl, Markus Kromer

Date Published: 1st Sep 2023

Publication Type: Journal

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