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Cryogenic buffer gas cells have been a workhorse for the cooling of molecules in the last decades. The straightforward sympathetic cooling principle makes them applicable to a huge variety of different species. Notwithstanding this success,…
In many biological applications, we would like to be able to computationally predict mutational effects on affinity in protein-protein interactions. However, many commonly used methods to predict these effects perform poorly in important…
Although, several factors have been attributed to thermostability, the stabilization strategies used by proteins are still enigmatic. Studies on recombinant xylanase which has the ubiquitous (\b{eta}/{\alpha})8 TIM (Triosephosphate…
Kinetic instabilities in weakly collisional, high beta plasmas are investigated using two-dimensional hybrid expanding box simulations with Coulomb collisions modeled through the Langevin equation (corresponding to the Fokker-Planck one).…
The cryopreservation of biological materials is a highly complex process, as it involves numerous factors such as the cooling and thawing procedures, the administration of cryoprotective agents (CPAs), as well as the type and composition of…
In a new divertor simulator, an ultra-cold (Te<1 eV) high density recombining magnetized laboratory plasma is studied using probes, spectroscopic measurements, and ultra-fast imaging of spontaneous emission. The Mistral-B device consists in…
The recent advances in cancer immunotherapy boosted the development of tumor-immune system models aiming to provide mechanistic understanding and indicate more efficient treatment regimes. However, the complexity of such models, their…
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the…
We review recent results on the nonlinear development of thermal instability in the context of the turbulent atomic interstellar medium (ISM). First, we pre- sent a brief summary of the linear theory, remarking that, in the atomic ISM, the…
We propose a novel type of ergostats and thermostats for molecular dynamics simulations. A general class of active particle swarm models is considered, where any specific total energy (alternatively any specific temperature) can be provided…
We have simulated the interferometric observation of the Cosmic Microwave Background (CMB) temperature and polarization fluctuations. We have constructed data pipelines from the time-ordered raw visibility samples to the CMB power spectra…
We have studied thermodynamics of the Mg-B system with the modeling technique CALPHAD using a computerized optimization procedure. Temperature-composition, pressure-composition, and pressure-temperature phase diagrams under different…
Multiplex and multi-directional control of metabolic pathways is crucial for metabolic engineering to improve product yield of fuels, chemicals, and pharmaceuticals. To achieve this goal, artificial transcriptional regulators such as…
The functionality of protein-protein complexes is closely tied to the strength of their interactions, making the evaluation of binding affinity a central focus in structural biology. However, the molecular determinants underlying binding…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
Anisotropic thermal conduction plays an important role in various astrophysical systems. One of the most stringent tests of thermal conduction can be found in supernova remnants. In this paper we study anisotropic thermal conduction and…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
A comparison of two thermodynamic models is presented using the water-cesium nitrate system as case study. Both models were able to model the thermodynamic properties such as the osmotic coefficient, vapor pressure, mean activity…
Modern problems in astronomical Bayesian inference require efficient methods for sampling from complex, high-dimensional, often multi-modal probability distributions. Most popular methods, such as Markov chain Monte Carlo sampling, perform…
We argue that stochastic and resonant ion heating, often viewed as distinct processes in low-$\beta$ collisionless plasmas, are the far limits of a continuum controlled by nonlinear broadening of turbulent fluctuations, and thus by the…