Brownian dynamics of a compressed polymer brush model. Off-equilibrium response as a function of surface coverage and compression rate

2011 ◽  
Vol 13 (35) ◽  
pp. 16084 ◽  
Author(s):  
T. Carlsson ◽  
N. Kamerlin ◽  
G. A. Arteca ◽  
C. Elvingson
Keyword(s):  
Brownian Dynamics ◽  
Surface Coverage ◽  
Polymer Brush ◽  
Compression Rate ◽  
Equilibrium Response ◽  
Brush Model

The microstructure of functionalized poLyacrylonitrile beads for bioseparations

1990 ◽  
Vol 48 (4) ◽  
pp. 1094-1095
Author(s):  
Eduardo A. Kamenetzky ◽  
David A. Ley
Keyword(s):  
Aqueous Solution ◽  
Affinity Chromatography ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Surface Coverage ◽  
Vacuum Impregnation ◽  
Thin Sections ◽  
Selective Staining ◽  
Low Viscosity ◽  
Diamond Knife

The microstructure of polyacrylonitrile (PAN) beads for affinity chromatography bioseparations was studied by TEM of stained ultramicrotomed thin-sections. Microstructural aspects such as overall pore size distribution, the distribution of pores within the beads, and surface coverage of functionalized beads affect performance properties. Stereological methods are used to quantify the internal structure of these chromatographic supports. Details of the process for making the PAN beads are given elsewhere. TEM specimens were obtained by vacuum impregnation with a low-viscosity epoxy and sectioning with a diamond knife. The beads can be observed unstained. However, different surface functionalities can be made evident by selective staining. Amide surface coverage was studied by staining in vapor of a 0.5.% RuO4 aqueous solution for 1 h. RuO4 does not stain PAN but stains, amongst many others, polymers containing an amide moiety.

Monte Carlo as Brownian dynamics

1998 ◽  
Vol 94 (3) ◽  
pp. 447-454 ◽  
Author(s):  
D.M. HEYES ◽  
A.C. BRANKA
Keyword(s):  
Monte Carlo ◽  
Brownian Dynamics

Further Evidence that Glycoprotein IIb-IIIa Mediates Platelet Spreading on Subendothelium

1991 ◽  
Vol 65 (02) ◽  
pp. 202-205 ◽  
Author(s):  
Harvey J Weiss ◽  
Vincet T Turitto ◽  
Hans R Baumgartner
Keyword(s):  
Platelet Adhesion ◽  
Surface Coverage ◽  
Rabbit Aorta ◽  
Conclusive Evidence ◽  
Initial Contact ◽  
Single Exposure ◽  
Vessel Segment ◽  
Multiple Exposures ◽  
Wall Interaction ◽  
Platelet Spreading

SummaryIn order to explore further the mechanism by which glycoprotein GPIIb-IIIa promotes platelet vessel wall interaction, platelet adhesion to subendothelium was studied in an annular chamber in which subendothelium from rabbit aorta was exposed at a shear rate of 2,600 s−1 to blood from patients with thrombasthenia. Perfusions were conducted for each of 5 exposure times (1 ,2,3, 5 and 10 min), and the percent surface coverage of the vessel segment with platelets in the contact (C) and spread (S) stage was determined. Increased values of platelet contact (C) were obtained in thrombasthenia at all exposure times; this finding is consistent with a defect in platelet spreadirg, based on a previously described kinetic model of platelet attachment to subendothelium. According to this model of attachment, increased values of platelet contact (C) at a single exposure time may be indicative of either a defect in spreading (S) or initial contact (C), but multiple exposures will result in increased contact only for defects which are related to defectiye platelet spreading (s).The results obtained over a broad range of exposure times provide more conclusive evidence that GPIIb-IIIa mediates platelet spreading than those previously obtained at single exposure times.

Automated Microdensitometry And Protein Assays As Measures For Platelet Adhesion And Aggregation On Collagen Coated Slides Under Controlled Flow Conditions

1979 ◽  
Author(s):  
R Muggli ◽  
H Baumgartner ◽  
Th Tschopp
Keyword(s):  
Surface Coverage ◽  
Platelet Surface ◽  
En Face ◽  
Uncoated Surface ◽  
Unit Surface ◽  
Perfusion Time ◽  
Flowing Blood ◽  
Controlled Flow ◽  
Protein Assays ◽  
Microscope Slides

Microscope slides were homogeneously coated over a length of 2 cm with a mixture of soluble and fibrillar collagen and exposed at 37°C and under laminar flow to citrated whole rabbit blood at a flow-rate of 100 ml/min. Surface coverage with platelets (adhesion) and platelet accumulations higher than about 5 μm in height (aggregation) were determined by automated microdensitometry of fuchsine stained ‘en face’ preparations. The platelet mass per unit surface was measured with a modified Lowry technique whose sensitivity was equivalent to 5×l05platelets. Platelet number, amount of protein and surface coverage with platelet accumulations correlated. After a perfusion time of 10 min thrombi up to 30 μm in height and oriented in the direction of flow had developed on the collagen coated area. Surface coverage with platelets was 75% and the amount of deposited protein 1.4 μg/mm2(2×l06platelets/mm2). On the uncoated surface single platelets predominated; the surface coverage was 20% and the density of platelets 8×104/mm2. Acetyl- salicylic acid at 100 μm decreased platelet aggregation by about 80% without affecting adhesion.The new parallel plate perfusion system offers rapid quantitation of platelet-surface and platelet-platelet interaction after exposure to flowing blood and iftay also be diagnostically useful.

In-Plane Bending and Shear Deformation of Belt Contributions on Tire Cornering Stiffness Characteristics

2020 ◽  
Author(s):  
Gibin Gil ◽  
Sujin Lee
Keyword(s):  
Mathematical Model ◽  
Shear Deformation ◽  
Beam Theory ◽  
Slip Angle ◽  
Wear Properties ◽  
Angle Change ◽  
Foundation Model ◽  
Plane Bending ◽  
Stiffness Characteristics ◽  
Brush Model

ABSTRACT In radial tires, belt structure plays a role of minimizing the lateral deflection of carcass, which has a significant influence on the cornering and wear properties of a tire. The deflection of carcass affects the magnitude of tread block deformation when the tire is under the slip angle. As a result, it can change the cornering stiffness characteristics of the tire, especially when the vertical load is high. During tire development, a tire design engineer tries to find the optimal belt ply angle that satisfies the various performance requirements simultaneously, but it is not an easy task because the effect of belt angle change is different depending on the size of the tire. There have been many attempts to construct a mathematical model that represents the structural properties of the belt package, including the string-based model and the beam on elastic foundation model. But, in many cases, only the in-plane bending of belt is considered and the shear deformation is not taken into consideration. In this study, the effect of belt angle change on belt stiffness is analyzed using a mathematical model based on the Timoshenko beam theory. This model can account for the in-plane bending and shear deformation of the belt structure at the same time. The results of the analysis show how the contribution of bending and shear is changed depending on a tire design parameter, herein the belt cord angle. The effect of belt ply angle change on cornering stiffness is investigated by means of the brush model including belt flexibility. The prediction by the brush model is compared with the measurement using a Flat-trac machine, and the validity of the model is discussed.

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

2018 ◽  
Author(s):  
Benjamin R. Jagger ◽  
Christoper T. Lee ◽  
Rommie Amaro
Keyword(s):  
Molecular Dynamics ◽  
Drug Discovery ◽  
Small Molecule ◽  
Brownian Dynamics ◽  
Model Simulation ◽  
Computational Cost ◽  
Lead Selection ◽  
Delta G ◽  
Dynamics Simulations

<p>The ranking of small molecule binders by their kinetic (kon and koff) and thermodynamic (delta G) properties can be a valuable metric for lead selection and optimization in a drug discovery campaign, as these quantities are often indicators of in vivo efficacy. Efficient and accurate predictions of these quantities can aid the in drug discovery effort, acting as a screening step. We have previously described a hybrid molecular dynamics, Brownian dynamics, and milestoning model, Simulation Enabled Estimation of Kinetic Rates (SEEKR), that can predict kon’s, koff’s, and G’s. Here we demonstrate the effectiveness of this approach for ranking a series of seven small molecule compounds for the model system, -cyclodextrin, based on predicted kon’s and koff’s. We compare our results using SEEKR to experimentally determined rates as well as rates calculated using long-timescale molecular dynamics simulations and show that SEEKR can effectively rank the compounds by koff and G with reduced computational cost. We also provide a discussion of convergence properties and sensitivities of calculations with SEEKR to establish “best practices” for its future use.</p>

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