相关论文: Argon Simulations with EM3, a New Modular Molecula…

In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…

Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…

EMU is an efficient and scalable model to simulate bulk musculoskeletal motion with heterogenous materials. First, EMU requires no model reductions, or geometric coarsening, thereby producing results visually accurate when compared to an…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…

Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…

This paper validates 3D simulation results of electron beam melting (EBM) processes comparing experimental and numerical data. The physical setup is presented which is discretized by a three dimensional (3D) thermal lattice Boltzmann method…

In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…

In-memory computing technology is used extensively in artificial intelligence devices due to lower power consumption and fast calculation of matrix-based functions. The development of such a device and its integration in a system takes a…

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are…

The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…

A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…

Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…

The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…

This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…

For the last thirty years, a large variety of memory allocators have been proposed. Since performance, memory usage and energy consumption of each memory allocator differs, software engineers often face difficult choices in selecting the…

\texttt{ml\_edm} is a Python 3 library, designed for early decision making of any learning tasks involving temporal/sequential data. The package is also modular, providing researchers an easy way to implement their own triggering strategy…

The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…

A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…