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Realistic description of patient-specific mechanical properties of clotting dynamics presents a major challenge. Available patient-specific data falls short of robustly characterizing myriads of complex dynamic interactions that happen…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
Mechanical characteristics of single biological cells are used to identify and possibly leverage interesting differences among cells or cell populations. Fluidity---hysteresivity normalized to the extremes of an elastic solid or a viscous…
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…
Focal arrhythmias, which arise from delayed afterdepolarizations (DADs), are observed in various pathophysiological heart conditions; these can lead to sudden cardiac death. A clear understanding of the electrophysiological factors of…
Aqueous two-phase systems (ATPSs), that is, phase-separating solutions of water soluble but mutually immiscible molecular species, offer fascinating prospects for selective partitioning, purification, and extraction. Here, we formulate a…
Computer models of cardiac electro-mechanics (EM) show promise as an effective means for quantitative analysis of clinical data and, potentially, for predicting therapeutic responses.realize such advanced applications methodological key…
Computational models in cardiac electrophysiology are notorious for long runtimes, restricting the numbers of nodes and mesh elements in the numerical discretisations used for their solution. This makes it particularly challenging to…
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible…
First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…
We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind…
The analysis of plaque deposits in the coronary vasculature is an important topic in current clinical research. From a technical side mostly new algorithms for different sub tasks - e.g. centerline extraction or vessel/plaque segmentation -…
Computational analysis on physiological signals would provide immense impact for enabling automated clinical analytics. However, the class imbalance issue where negative or minority class instances are rare in number impairs the robustness…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
Kinetic rate constants fundamentally characterize the dynamics of the chemical interaction of macromolecules, and thus their study sets a major direction in experimental biochemistry. The estimation of such constants is often challenging,…
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…
Atrial fibrillation is a heart rhythm disorder that affects tens of millions people worldwide. The most effective treatment is catheter ablation. This involves irreversible heating of abnormal cardiac tissue facilitated by electroanatomical…
Kinetic theory and thermodynamics are applied to DNA polymerases with exonuclease activity, taking into account the dependence of the rates on the previously incorportated nucleotide. The replication fidelity is shown to increase…
This work presents a conforming finite-element scheme for the non-isothermal Allen-Cahn-Navier-Stokes system, incorporating periodic, closed, and thermal boundary conditions. The system comprises the incompressible Navier-Stokes equations…
Photolethysmographic imaging (PPGI) is a widefield non-contact biophotonic technology able to remotely monitor cardiovascular function over anatomical areas. Though spatial context can provide increased physiological insight, existing PPGI…