相关论文: Comparison of Two Formulations for Computing Body …
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Two crucial factors for accurate numerical simulations of cardiac electromechanics, which are also essential to reproduce the synchronous activity of the heart, are: i) accounting for the interaction between the heart and the circulatory…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
It is widely accepted that the hippocampal place cells' spiking activity produces a cognitive map of space. However, many details of this representation's physiological mechanism remain unknown. For example, it is believed that the place…
Objective: To investigate cardiac activation maps estimated using electrocardiographic imaging and to find methods reducing line-of-block (LoB) artifacts, while preserving real LoBs. Methods: Body surface potentials were computed for 137…
The relativistic two-body potentials of constraint theory for systems composed of two spin-0 or two spin-1/2 particles are calculated, in perturbation theory, by means of the Lippmann-Schwinger type equation that relates them to the…
We present a method to extract the spectrum of two-particle systems on the lattice from wave functions computed in lattice simulations. The energies of the Hamiltonian eigenstates are extracted from the eigenvalues of a matrix, similar to a…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
The reliability of cardiovascular computational models depends on the accurate solution of the hemodynamics, the realistic characterization of the hyperelastic and electric properties of the tissues along with the correct description of…
Metadynamics, a member of the `flat histogram' class of advanced sampling algorithms, has been widely used in molecular simulations to drive the exploration of states separated by high free energy barriers and promote comprehensive sampling…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
The simulation of blood flow and pressure in arteries requires outflow boundary conditions that incorporate models of downstream domains. We previously described a coupled multidomain method to couple analytical models of the downstream…
It is well known that in the computational fluid dynamics simulations related to the cardiovascular system the enforcement of outflow boundary conditions is a crucial point. In fact, they highly affect the computed flow and a wrong setup…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
Compliance minimization is a central objective in structural topology optimization, commonly interpreted as the total strain energy of a system. In this work, we examine the influence of alternative compliance formulations based on…
Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…
The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H$_2^+$ reactant. A new potential energy surface is developed based on a…
Accurate 3D models of the human heart require not only correct outer surfaces but also realistic inner structures, such as the ventricles, atria, and myocardial layers. Approaches relying on implicit surfaces, such as signed distance…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Mathematical models and numerical simulations are widely used in the field of hemodynamics, representing a valuable resource to better understand physiological and pathological processes. The theory behind the phenomenon is closely related…