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Aluminum nanoparticles (ANPs) are among the most energy-dense solid fuels, yet the atomic mechanisms governing their transition from passivated particles to explosive reactants remain elusive. This stems from a fundamental computational…
The Improved Quantum Molecular Dynamics (ImQMD) model incorporated with the statistical decay model is used to investigate the intermediate energy nucleon-induced reactions. In our last work, the description on light complex particle…
Imidazole is a promising anhydrous proton conductor with a high conductivity comparable to that of water at a similar temperature relative to its melting point. Previous theoretical studies of the mechanism of proton transport in imidazole…
The optical response of an artificial hybrid molecule system composed of two metallic nanoparticles (MNPs) and a semiconductor quantum dot (SQD) is investigated theoretically due to the plasmon-exciton-plasmon coupling effects on the…
The power available to microscopic robots (nanorobots) that oxidize bloodstream glucose while aggregated in circumferential rings on capillary walls is evaluated with a numerical model using axial symmetry and time-averaged release of…
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…
Mitochondrial oxidative phosphorylation (mOxPhos) makes ATP, the energy currency of life. Chemiosmosis, a proton centric mechanism, advocates that Complex V harnesses a transmembrane potential (TMP) for ATP synthesis. This perception of…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…
We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution. The implemented framework is based on a non-equilibrium statistical thermo-chemo-mechanical formulation of atomic systems where…
We suggest to excite dipole-forbidden transitions in quantum-mechanical systems by using appropriately designed optical nanoantennas. The antennas are tailored such that their near-field contains sufficiently strong contributions of…
We propose a simple model of cytochrome c oxidase, including four redox centers and four protonable sites, to study the time evolution of electrostatically coupled electron and proton transfers initiated by the injection of a single…
Single molecule detection has revolutionised the fields of chemistry and biology by offering powerful ways to study individual molecules under different scenarios. Nanophotonic structures, including plasmonic antennas, significantly…
Recent studies reported that adenosine triphosphate (ATP) could inhibit as well as enhance the phase separation in prion-like proteins. The molecular mechanism underlying such a puzzling phenomenon remains elusive. Here, taking the fused in…
Using atomistic simulations, we characterize the adsorption process of organic molecules on carbon nanoparticles, both of which have been reported to be abundant in the interstellar medium (ISM). It is found that the aromatic organics are…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
We investigate adiabatic quantum pumping of chiral Majorana states in a system composed of two Mach--Zehnder type interferometers coupled via a quantum point contact. The pumped current is generated by periodic modulation of the phases…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…
We designed a high-entropy doped NASICON cathode, Na$_3$V$_{1.9}$(CrMoAlZrNi)$_{0.1}$(PO$_4$)$_3$ and investigate its electrochemical performance for sodium-ion batteries (SIBs) to understand the diffusion mechanism including distribution…
We describe a method for simulating exciton dynamics in protein-pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchical equations of motion, which are used to describe quantum…