相关论文: A molecular dynamics simulation of DNA damage indu…

We study DNA self-assembly and DNA computation using a coarse-grained DNA model within the directional dynamic bonding framework {[}C. Svaneborg, Comp. Phys. Comm. 183, 1793 (2012){]}. In our model, a single nucleotide or domain is…

Hard X-ray astronomical observatories in orbit suffer from a significant amount of background due to radioactivation induced by cosmic-ray protons and/or geomagnetically trapped protons. Within the framework of a full Monte Carlo…

The distance-resolved effective interaction potential between two parallel DNA molecules is calculated by computer simulations with explicit tetravalent counterions and monovalent salt. Adding counterions first yields an attractive minimum…

The sequence-dependent structural variability and conformational dynamics of DNA play pivotal roles in many biological milieus, such as in the site-specific binding of transcription factors to target regulatory elements. To better…

We simulate the early stages of the evolution of turbulent, virialized, high-mass protostellar cores, with primary attention to how cores fragment, and whether they form a small or large number of protostars. Our simulations use the Orion…

The effective use of swift ion beams in cancer treatment (known as hadrontherapy) as well as an appropriate protection in manned space missions rely on the accurate understanding of energy delivery to cells damaging their genetic…

Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole…

DNA in sperm cells must undergo an extreme compaction to almost crystalline packing levels. To produce this dense packing, DNA is condensed by protamine, a positively charged protein that loops the DNA into a toroid. Our goal is to…

DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system…

The capability of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to study the…

Interactions of protons with nuclei are modeled in a form that is suitable for Monte Carlo simulation of proton transport. The differential cross section (DCS) for elastic collisions of protons with neutral atoms is expressed as the product…

Perturbing fluids of neutrons and protons (nuclear matter) may lead, as the most catastrophic effect, to the rearrangement of the fluid into clusters of nucleons. A similar process may occur in a single atomic nucleus undergoing a violent…

We have simultaneously measured angular distributions and electronic energy loss of helium ions and protons directly transmitted through self-supporting, single-crystalline silicon foils. We have compared the energy loss along channelled…

The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…

Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…

Single molecule DNA experiments often generate data from force versus extension measurements involving the tethering of a microsphere to one end of a single DNA molecule while the other is attached to a substrate. We show that the…

We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…

By resorting to a model inspired to the standard Davydov and Holstein-Fr\"ohlich models, in the present paper we study the motion of an electron along a chain of heavy particles modelling a sequence of nucleotides proper to a DNA fragment.…

When pulled along the axis, double-strand DNA undergoes a large conformational change and elongates roughly twice its initial contour length at a pulling force about 70 pN. The transition to this highly overstretched form of DNA is very…

Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most important ones, with a rather specific chemistry. Aims. The…