Conformational Transition of Semiflexible Ring Polyelectrolyte in Tetravalent Salt Solutions: A Simple Numerical Modeling without the Effect of Twisting.

In this work, the conformational behaviors of ring polyelectrolyte in tetravalent salt solutions are discussed in detail through molecular dynamics simulation. For simplification, here we have neglected the effect of the twisting interaction, although it has been well known that both bending and twisting interactions play a deterministic in the steric conformation of a semiflexible ring polymer. The salt concentration and the bending energy take a decisive role in the conformation of the ring polyelectrolyte (PE).

Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.

Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over CDK6 is prominent for improving drug design towards the CDK family. Multiple short molecular dynamics (MD) simulations combined with MM-GBSA approach are adopted to investigate molecular mechanism on binding selectivity of inhibitors X64, X3A, and 4 AU to CDK2 and CDK6. The RMSF analysis and calculations of molecular surface areas indicate that local structural and global flexibility of CDK6 are stronger than that of CDK2.

Comparison of Different Approaches for Testing Sorption by a Superabsorbent Polymer to Be Used in Cement-Based Materials.

The absorption and desorption behavior of superabsorbent polymer (SAP) can influence various properties of cementitious materials. Therefore, it is essential to know these performances of SAP prior to implementation in cement-based materials. In this paper, two types of SAP with different chemical compositions were tested in free liquid (deionized water and cement filtrate) and cement paste.

The performance of 3D bioscaffolding based on a human periodontal ligament stem cell printing technique.

Bone tissue plays an important role in supporting and protecting the structure and function of the human body. Bone defects are a common source of injury and there are many reconstruction challenges in clinical practice. However, 3D bioprinting of scaffolds provides a promising solution.

Analysis of age-related changes in midfacial fat compartments in Asian women using computed tomography.

Background: Volume restoration is no more a fresh theory for midfacial rejuvenation. However, lack of knowledge regarding the natural ageing process of fat compartments often leads to an insufficient or excessive clinical result. The aim of this study is to reveal the age-related changes in midfacial fat compartments and the correlation between midfacial grooves and the related fat compartments.