相关论文: Molecular rules for selectivity in lipase-catalyse…
Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., arXiv:1203.2950) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B…
We study the binding pattern of the amino acid alanine on the naturally chiral Pt surfaces Pt(531), Pt(321) and Pt(643). These surfaces are all vicinal to the {111} direction but have different local environments of their kink sites and are…
In this paper we study three classes of models widely used in physics, computer science and social science: the Chip Firing Game, the Abelian Sandpile Model and the Chip Firing Game on a mutating graph. We study the set of configurations…
The effects of galaxy selection on our ability to constrain the nature of weak Ly\alpha absorbers at low redshift are explored. Current observations indicate the existence of a population of gas-rich, low surface brightness (LSB) galaxies,…
The light-by-light (LBL) scattering with initial polarized Compton backscattered photons at the CLIC, induced by axion-like particles (ALPs), is investigated. The total cross sections are calculated, assuming CP-even coupling of the…
Carbonyl complexes of $d^6$ metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging for experimental approaches due to an…
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…
The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density Functional Theory calculations. We use the oPBE-vdW functional which includes van der Waals…
We investigate the phase behaviour of mixtures of two populations of colloidal particles dispersed in a binary solvent system near its critical composition. The surfaces of particles are chemically modified to elicit a specific solvent…
Chirality-induced spin selectivity is a spin-splitting phenomenon from a helical structure with a considerably effective spin-orbit coupling. This unexpectedly large spin-splitting phenomenon has been experimentally observed in chiral…
The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…
Single crystals of La(O,F)BiSSe were successfully grown by a CsCl flux method. Single crystal X-ray structural analysis revealed that the crystal structure is isostructural with BiS$_2$- or BiSe$_2$-based compounds with space group $P4/nmm$…
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…
Utilizing {\it ab initio} ultra-high resolution hydrodynamical simulations, we investigate the properties of the interstellar and circum-galactic medium of Ly$\alpha$ Blobs (LABs) at $z=3$, focusing on three important emission lines:…
Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral polyalanine exhibits a pronounced helix-coil transition in gas…
A very stable binding site for the interaction between an pentameric oligothiophene and an amyloid-$\beta$(1-42) fibril has been identified by means of non-biased molecular dynamics simulations. In this site, the probe is locked in an…
Cosmic birefringence, the observed rotation of the polarization plane of the cosmic microwave background (CMB), serves as a compelling probe for parity-violating physics beyond the Standard Model. This study explores the potential of…
We present an experimental and theoretical study of the phase behavior of a binary mixture of colloids with opposite adsorption preferences in a critical solvent. As a result of the attractive and repulsive critical Casimir forces, the…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…