Lysine-arginine advanced glycation end-product cross-links and the effect on collagen structure: A molecular dynamics study.

The accumulation of advanced glycation end-products is a fundamental process that is central to age-related decline in musculoskeletal tissues and locomotor system function and other collagen-rich tissues. However, although computational studies of advanced glycation end-product cross-links could be immensely valuable, this area remains largely unexplored given the limited availability of structural parameters for the derivation of force fields for Molecular Dynamics simulations. In this article, we present the bonded force constants, atomic partial charges and geometry of the arginine-lysine cross-links DOGDIC, GODIC, and MODIC.

Comparison of umbrella sampling and steered molecular dynamics methods for computing free energy profiles of aromatic substrates through phospholipid bilayers.

Understanding the permeation of molecules through lipid membranes is fundamental for predicting the cellular uptake of solutes and drug delivery mechanisms. In molecular simulations, the usual approach is to compute the free energy (FE) profile of a molecule across a model lipid bilayer, which can then be used to estimate the permeability of the molecule. Umbrella Sampling (US), which involves carrying out a series of biased simulations along a defined reaction coordinate (usually the bilayer normal direction), is a popular method for the computation of such FE profiles.

The aggregation of striped nanoparticles in mixed phospholipid bilayers.

The unique and adjustable properties of nanoparticles present enormous opportunities for their use as targeted drug delivery vectors. For example, nanoparticles functionalized with key surface ligands have been shown to pass through phospholipid bilayers without causing localised disruption. However, the further effects nanoparticles have on multi-component phospholipid bilayers remain unclear.

C-reactive protein concentrations are related to insulin resistance and metabolic syndrome as defined by the ATP III report.

Background: C-reactive protein (CRP), very sensitive acute phase reactant, is an important marker of coronary artery disease. However, the relationship between insulin resistance and CRP has not been thoroughly studied. We observed the association between CRP, insulin resistance and metabolic syndrome as defined by the ATP III report, and thus identified the role of CRP in the relation to insulin resistance.

Prevalence of the metabolic syndrome among 40,698 Korean metropolitan subjects.

Introduction: No published study has reported the prevalence of the metabolic syndrome in Asians using Adults Treatment Panel III (ATP III) criteria, comparing results with that using the obesity criteria of the Asia-Pacific region.

Methods: We evaluated the components of the metabolic syndrome among 40,698 participants aged 20-82 years (26,528 men; 14,170 women) who underwent a medical checkup at a University hospital in Seoul during 2001.

Results: Using ATP III criteria, the age-adjusted prevalence of the metabolic syndrome for Koreans was 6.