相关论文: Using Molecular Dynamics to Model the Binding Affi…
The accurate prediction of protein-RNA binding affinity remains an unsolved problem in structural biology, limiting opportunities in understanding gene regulation and designing RNA-targeting therapeutics. A central obstacle is the…
We simulate the attosecond transient absorption spectroscopy (ATAS) of monolayer hexagonal boron nitride (hBN) using the time-dependent density functional theory and two-band density-matrix equations within the tight-binding approximation.…
Using molecular dynamics simulations and the ReaxFF force field, we studied a composite based on cubic (c-BN) and hexagonal (h-BN) boron nitride subjected to different temperatures to verify the possibility of a c-BN to h-BN phase…
Low energy, low rate experiments, such as searches for neutrinoless double beta decay and dark matter, require unprecedentedly low levels of background in order to deliver their full science potential. $^{210}$Po driven, neutron induced…
Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material e.g. in photo-catalysis),…
We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times $6…
Osteoclastic resorption of bone plays a central role in both osteoporosis and bone metastasis. A reliable in vitro assay that simulates osteoclastic resorption in vivo would significantly speed up the process of devel-oping effective…
For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification that can alter the function of various proteins. The structural dynamics and vibrational spectroscopy of…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
Almost 20 % of the ~ 200 different species detected in the interstellar and circumstellar media present a carbon atom linked to nitrogen by a triple bond. Of these 37 molecules, 30 are nitrile R-CN compounds, the remaining 7 belonging to…
The thermoelectric properties of hybrid graphene-boron nitride nanoribbons (BCNNRs) are investigated using the non-equilibrium Green's function (NEGF) approach. We find that the thermoelectric figure of merit (ZT) can be remarkably enhanced…
We investigate the energy spectrum of single layer black phosphorene nanoribbons (BPN) by means of a low-energy expansion of a recently proposed tight-binding model that describes electron and hole bands close to the Fermi energy level.…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Water provides the driving force for the assembly and stability of many cellular components. Despite its impact on biological functions, a nanoscale understanding of the relationship between its structure and dynamics under soft confinement…
We present a first-principles computational study of non-polar ZnO (10$\bar{1}$0) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to…
Structural bioinformatics and van der Waals density functional theory are combined to investigate the mechanochemical impact of a major class of histone-DNA interactions, namely the formation of salt bridges between arginine residues in…