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Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…
K+(aq) ion is an integral component of many cellular processes, amongst which the most important, perhaps, is its role in transmitting electrical impulses along the nerve. Understanding its hydration structure and thermodynamics is crucial…
The properties of a strongly interacting quark plasma are investigated by molecular dynamics method including non-abelian quark-quark potential. Our main goal is to study the thermalization process in this system. We find an interesting…
We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes that are analogous to the potential energy surfaces in the frame of the…
The development of high-performance quantum technologies relies on the ability to prepare the quantum states of solid-state emitters with high fidelity while cleanly separating the emitted photons from the driving field. Here, we present a…
Adenosine triphosphate (ATP) is the universal chemical energy currency for cellular activities provided mainly by the membrane enzyme FoF1-ATP synthase in bacteria, chloroplasts and mitochondria. Synthesis of ATP is accompanied by subunit…
We have investigated the characteristics of the currents in a pump-driven fermionic Mach-Zehnder interferometer. The system is implemented in a conductor in the quantum Hall regime, with the two interferometer arms enclosing an…
The framework of bipartite stochastic thermodynamics is a powerful tool to analyze a composite system's internal thermodynamics. It has been used to study the components of different molecular machines such as ATP synthase. However, this…
Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that…
We show that a topological pump in a one-dimensional (1D) insulator can induce a strictly quantized transport in an auxiliary chain of non-interacting fermions weakly coupled to the first. The transported charge is determined by an integer…
To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…
A computational model is developed to assist the design of the first hybrid rocket engine of the McGill Rocket Team, using liquid nitrous oxide as an oxidizer and solid paraffin wax as a fuel. The model is developed in three phases: In the…
A QED-based mechanism, breaking translational invariance of the vacuum at sufficiently small distance scales, is suggested as an explanation for the vacuum energy pressure that accelerates the universe. Very-small-scale virtual vacuum…
When a two-dimensional electron gas is exposed to a perpendicular magnetic field and an in-plane electric field, its conductance becomes quantized in the transverse in-plane direction: this is known as the quantum Hall (QH) effect. This…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density…
Hypoxia-activated prodrugs offer a promising strategy for targeting oxygen-deficient regions in solid tumors, which are often resistant to conventional therapies. However, modeling their behavior is challenging because of the complex…
Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. Our major objective is the determination of the…
We show that the energy required by a turbulent flow to displace a given amount of fluid through a straight duct in a given time interval can be reduced by modulating in time the pumping power. The control strategy is hybrid: it is passive,…
Neoclassical and turbulent heavy impurity transport in tokamak core plasmas are determined by main ion temperature, density and toroidal rotation profiles. Thus, in order to understand and prevent experimental behaviour of W accumulation,…