Related papers: Structural stability versus conformational samplin…
Chain-like macromolecules in solution, whether biological or synthetic, transform from a spatially extended conformation to a compact one upon change of temperature or solvent qualities. This sharp transition plays a key role in various…
The stability of DNA molecule during the encapsulation process is a topic of intense research. We study the thermal stability of the double-stranded DNA molecule of different lengths in a confined space. Using a statistical model we…
It is well known that during homology recognition and strand exchange the double stranded DNA (dsDNA) in DNA/RecA filaments is highly extended, but the functional role of the extension has been unclear. We present an analytical model that…
Robust machine learning for regulatory genomics is studied under biologically and technically induced distribution shifts. Deep convolutional and attention based models achieve strong in distribution performance on DNA regulatory sequence…
A solid-state nanopore can electrophoretically capture a DNA molecule and pull it through in a folded configuration. The resulting ionic current signal indicates where along its length the DNA was captured. A statistical study using an 8 nm…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
Two models for energy and charge transport and storage in biomolecules are considered. A model based on the discrete nonlinear Schrodinger equation with long-range dispersive interactions (LRI's) between base pairs of DNA is offered for the…
We engineer a configuration of branes in type IIB string theory whose mechanical structure is that of a DNA molecule. We obtain it by considering a T-dual description of the quantum Hall soliton. Using a probe analysis, we investigate the…
While boron nitride (BN) substrates have been utilized to achieve high electronic mobilities in graphene field effect transistors, it is unclear how other layered two dimensional (2D) crystals influence the electronic performance of…
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were…
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
We reveal the existence of stacking-dependent spatial(SDS) charge separation in graphitic carbonic nitride (g-C3N4) layers, with the density functional theory (DFT) calculations. In g-C3N4 bilayers, such SDS charge separation is found in…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Recent advances in operating and manipulating DNA have provided unique experimental possibilities in many fields of DNA research, especially in gene therapy. Researchers have deployed many techniques, experimental and theoretical, to study…
We investigate the electron (hole) transport through short double-stranded DNA wires in which the electrons are strongly coupled to the specific vibrational modes (vibrons) of the DNA. We analyze the problem starting from a tight-binding…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The electrodynamic response of DNA in the millimeter wave range is investigated. By performing measurements under a wide range of humidity conditions and comparing the response of single strand DNA and double strand DNA, we show that the…
Metropolis Monte Carlo simulation is used to investigate the elasticity of torsionally stressed double-stranded DNA, in which twist and supercoiling are incorporated as a natural result of base-stacking interaction and backbone bending…