相关论文: Weak self-interactions of globular proteins studie…
We study the structure factors for spin-independent WIMP scattering off xenon based on state-of-the-art large-scale shell-model calculations, which are shown to yield a good spectroscopic description of all experimentally relevant isotopes.…
We consider estimation and inference for a regression coefficient in panels with interactive fixed effects (i.e., with a factor structure). We demonstrate that existing estimators and confidence intervals (CIs) can be heavily biased and…
The local structure of beta-tantalum was investigated by comparing experimental extended x-ray absorption fine structure (EXAFS) measurements with calculated spectra of proposed models. Four possible structure candidates were examined: a…
Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this work, we extend this method for the treatment of…
The motion involved in barrier crossing for protein folding are investigated in terms of the chain dynamics of the polymer backbone, completing the microscopic description of protein folding presented in the previous paper. Local reaction…
It is well established that amyloid fibril solubility is protein specific, but how solubility depends on the interactions between the fibril building blocks is not clear. Here we use a simple protein model and perform Monte Carlo…
Protein-peptide interactions play essential functional roles in living organisms and their structural characterization is a hot subject of current experimental and theoretical research. Computational modeling of the structure of…
We study the axial-vector and the induced pseudoscalar form factors associated with the weak transitions between the octet baryon members in nuclear medium, using a covariant constituent quark model. We extend previous calculations of the…
Protein-protein binding enables orderly and lawful biological self-organization, and is therefore considered a miracle of nature. Protein-protein binding is steered by electrostatic forces, hydrogen bonding, van der Waals force, and…
Current methods for investigation of receptor - ligand interactions in drug discovery are based on three-dimensional complementarity of receptor and ligand surfaces, and they include pharmacophore modelling, QSAR, molecular docking etc.…
We introduce a new, simplified model of proteins, which we call protein metastructure. The metastructure of a protein carries information about its secondary structure and $\beta$-strand conformations. Furthermore, protein metastructure…
In recent years, interfacial fracture becomes one of the most important problems in the assessment of reliability of electronics packaging. Especially, underfill resin is used with solder joints in flip chip packaging for preventing the…
Understanding the relationship between protein sequence, function, and stability is a fundamental problem in biology. While high-throughput methods have produced large numbers of sequence-function pairs, functional assays do not distinguish…
Some hard sphere colloidal models have been criticized for inaccurately predicting the solution viscosity of complex biological molecules like proteins. Competing short-range attractions and long-range repulsions, also known as SALR…
Protein secondary structure prediction (PSSP) is essential for protein function analysis. However, for low homologous proteins, the PSSP suffers from insufficient input features. In this paper, we explicitly import external self-supervised…
Protein-mediated interactions are ubiquitous in the cellular environment, and particularly in the nucleus, where they are responsible for the structuring of chromatin. We show through molecular--dynamics simulations of a polymer surrounded…
The bulk dynamics of dense granular materials arise through a combination of particle-scale and mesoscale effects. Theoretical and numerical studies have shown that collective effects are created by particle-scale anisotropic structures…
Protein fibril accumulation at interfaces is an important step in many physiological processes and neurodegenerative diseases as well as in designing materials. Here we show, using $\beta$-lactoglobulin fibrils as a model, that semiflexible…
Aligning multiple protein structures can yield valuable information about structural similarities among related proteins, as well as provide insight into evolutionary relationships between proteins in a family. We have developed an…
Protein-protein interactions (PPIs) are essentials for many biological processes where two or more proteins physically bind together to achieve their functions. Modeling PPIs is useful for many biomedical applications, such as vaccine…