The electroneutral exchange of chloride and bicarbonate across the human erythrocyte membrane is facilitated by Band 3, a 911 amino acid glycoprotein. The 43 kDa amino-terminal cytosolic domain binds the cytoskeleton, haemoglobin and glycolytic enzymes. The 52 kDa carboxyl-terminal membrane domain mediates anion transport. The protein is a functional dimer, in which the two subunits probably in...

Structural flexibility has been associated with various biological processes such as molecular recognition and catalytic activity. In silico studies of protein flexibility have attempted to characterize and predict flexible regions based on simple principles. B-values derived from experimental data are widely used to measure residue flexibility. Here, we present the most comprehensive large-sca...

In designing mutagenesis experiments, it is often crucial to know how certain mutations will affect the structure and thermodynamic stability of the protein. Here, we present a methodology, Eris, to efficiently and accurately compute the stability changes of proteins upon mutations using our protein-modeling suite, Medusa. We evaluate the stability changes upon mutations for 595 mutants from fi...

Abstract Protein-based biomaterials have the characteristics of stability and biocompatibility. Based on these advantages, various bionic materials been manufactured used in different fields. However, current protein-based generally need to form monomers cells be purified before being assembled vitro. The preparation process takes a long time, complex cellular environment is challenging optimiz...

Protein flexibility is an intrinsic property and plays a fundamental role in protein functions. Computational analysis of protein flexibility is crucial to protein function prediction, macromolecular flexible docking, and rational drug design. Most current approaches for protein flexibility analysis are based on Hamiltonian mechanics. We introduce a stochastic model to study protein flexibility...

A new approach is presented for determining the rigid regions in proteins and the flexible joints between them. The short-range forces in proteins are modeled as constraints and we use a recently developed formalism from graph theory to analyze flexibility in the bond network. Forces included in the analysis are the covalent bond-stretching and bond-bending forces, salt bridges, and hydrogen bo...

The normal modes of a molecule are utilized, in conjunction with classical conformal vector field theory, to define a function that measures the capability of the molecule to deform at each of its residues. An efficient algorithm is presented to calculate the local chain deformability from the set of normal modes of vibration. This is done by considering each mode as an off-grid sample of a def...

In living cells protein-DNA interactions are fundamental processes. Here, we compare the 3D structures of several DNA-binding proteins frequently determined with and without attached DNA. We studied the global structure (backbone-traces) as well as the local structure (binding sites) by comparing pair-wise the related atoms. The DNA-interaction sites of uncomplexed proteins show conspicuously h...

Reminding children to think about alternatives is a strategy adults often use to promote children's cognitive flexibility, as well as children's engagement in and enjoyment of the task. The current study investigated whether the impacts of reminders on kindergarten children's cognitive flexibility, intrinsic motivation, and mood are moderated by who provides the reminders. Eighty-three healthy ...

The present paper reports a pilot study which tested cognitive effects of mindfulness practice in a theory-driven approach. Thirty-four fifth graders received either a mindfulness training which was based on the mindfulness-based stress reduction approach (experimental group), a concentration training (active control group), or no treatment (passive control group). Based on the operational defi...