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Molecular Dynamics Simulations of Molecules in Uniform Flow

Abstract (Expand)

Flow at the molecular level induces shear-induced unfolding of single proteins and can drive their assembly, the mechanisms of which are not completely understood. To be able to analyze the role of … flow on molecules, we present uniform-flow molecular dynamics simulations at atomic level. The pull module of the GRoningen MAchine for Chemical Simulations package was extended to be able to force-group atoms within a defined layer of the simulation box. Application of this external enforcement to explicit water molecules, together with the coupling to a thermostat, led to a uniform terminal velocity of the solvent water molecules. We monitored the density of the whole system to establish the conditions under which the simulated flow is well-behaved. A maximal velocity of 1.3 m/s can be generated if a pull slice of 8 nm is used, and high velocities would require larger pull slices to still maintain a stable density. As expected, the target velocity increases linearly with the total external force applied. Finally, we suggest an appropriate setup to stretch a protein by uniform flow, in which protein extensions depend on the flow conditions. Our implementation provides an efficient computational tool to investigate the effect of the flow at the molecular level.

Authors: Ana M. Herrera-Rodríguez, Vedran Miletić, Camilo Aponte-Santamaría, Frauke Gräter

Date Published: 1st May 2019

Publication Type: Journal

How Fast Is Too Fast in Force-Probe Molecular Dynamics Simulations?

Abstract

Not specified

Authors: Steven Sheridan, Frauke Gräter, Csaba Daday

Date Published: 19th Apr 2019

Publication Type: Journal

Structural and mechanistic insights into mechanoactivation of focal adhesion kinase

Abstract

Not specified

Authors: Magnus Sebastian Bauer, Fabian Baumann, Csaba Daday, Pilar Redondo, Ellis Durner, Markus Andreas Jobst, Lukas Frederik Milles, Davide Mercadante, Diana Angela Pippig, Hermann Eduard Gaub, Frauke Gräter, Daniel Lietha

Date Published: 2nd Apr 2019

Publication Type: Journal

The VLT-FLAMES Tarantula Survey. XXX. Red stragglers in the clusters Hodge 301 and SL 639

Abstract

Not specified

Authors: N. Britavskiy, D. J. Lennon, L. R. Patrick, C. J. Evans, A. Herrero, N. Langer, J. Th. van Loon, J. S. Clark, F. R. N. Schneider, L. A. Almeida, H. Sana, A. de Koter, W. D. Taylor

Date Published: 1st Apr 2019

Publication Type: Journal

The VLT-FLAMES Tarantula Survey. XXXI. Radial velocities and multiplicity constraints of red supergiant stars in 30 Doradus

Abstract

Not specified

Authors: L. R. Patrick, D. J. Lennon, N. Britavskiy, C. J. Evans, H. Sana, W. D. Taylor, A. Herrero, L. A. Almeida, J. S. Clark, M. Gieles, N. Langer, F. R. N. Schneider, J. Th. van Loon

Date Published: 1st Apr 2019

Publication Type: Journal

Harmonizing semantic annotations for computational models in biology

Abstract

Not specified

Authors: Maxwell Lewis Neal, Matthias König, David Nickerson, Göksel Mısırlı, Reza Kalbasi, Andreas Dräger, Koray Atalag, Vijayalakshmi Chelliah, Michael T Cooling, Daniel L Cook, Sharon Crook, Miguel de Alba, Samuel H Friedman, Alan Garny, John H Gennari, Padraig Gleeson, Martin Golebiewski, Michael Hucka, Nick Juty, Chris Myers, Brett G Olivier, Herbert M Sauro, Martin Scharm, Jacky L Snoep, Vasundra Touré, Anil Wipat, Olaf Wolkenhauer, Dagmar Waltemath

Date Published: 1st Mar 2019

Publication Type: Journal

Inositol hexakisphosphate increases the size of platelet aggregates

Abstract (Expand)

The inositol phosphates, InsP5 and InsP6, have recently been identified as binding partners of fibrinogen, which is critically involved in hemostasis by crosslinking activated platelets at sites of … vascular injury. Here, we investigated the putative physiological role of this interaction and found that platelets increase their InsP6 concentration upon stimulation with the PLC-activating agonists thrombin, collagen I and ADP and present a fraction of it at the outer plasma membrane. Cone and plate analysis in whole blood revealed that InsP6 specifically increases platelet aggregate size. This effect is fibrinogen-dependent, since it is inhibited by an antibody that blocks fibrinogen binding to platelets. Furthermore, InsP6 has only an effect on aggregate size of washed platelets when fibrinogen is present, while it has no influence in presence of von Willebrand factor or collagen. By employing blind docking studies we predicted the binding site for InsP6 at the bundle between the γand βhelical subunit of fibrinogen. Since InsP6 is unable to directly activate platelets and it did not exhibit an effect on thrombin formation or fibrin structure, our data indicate that InsP6 might be a hemostatic agent that is produced by platelets upon stimulation with PLC-activating agonists to promote platelet aggregation by supporting crosslinking of fibrinogen and activated platelets.

Authors: Maria A. Brehm, Ulrike Klemm, Christoph Rehbach, Nina Erdmann, Katra Kolšek, Hongying Lin, Camilo Aponte-Santamaría, Frauke Gräter, Bernhard H. Rauch, Andrew M. Riley, Georg W. Mayr, Barry V.L. Potter, Sabine Windhorst

Date Published: 1st Mar 2019

Publication Type: Journal

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