Abstract: DeepMD-kit enables deep learning-based molecular dynamics (MD) simulations that require efficient parallelization to leverage modern HPC architectures. In this work, we optimize DeepMD-kit ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. A complete ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Intrinsically Disordered Proteins (IDPs) challenge traditional structure-function paradigms by existing as dynamic ensembles rather than stable tertiary structures. Capturing these ensembles is ...

Abstract: This tutorial focuses on loosely-timed full systems simulation (Virtual Prototyping) that is widely adopted in industry for software development and verification use cases due to its ...

The materials have been made available under an MIT license. The materials are as-is with no liability for the author. Please provide credit if you reuse the code in your own work. All dependencies ...

Introduction: The vascular endothelial growth factor receptor 2 (VEGFR-2) and the mesenchymal-epithelial transition factor (c-Met) are critical in the pathogenesis and progression of various cancers ...

A new technical paper titled “Modeling and Simulating Emerging Memory Technologies: A Tutorial” was published by researchers at TU Dortmund, TU Dresden, Karlsruhe Institute of Technology (KIT) and FAU ...

I'm doing a dynamic simulation with a frozen model. The content of simulation is neb calculation and energy curve drawing. In the process of running the simulation. Let's say my initial state is A, my ...

Biomolecular dynamics simulations are crucial for life sciences, offering insights into molecular interactions. While classical molecular dynamics (MD) simulations are efficient, they lack chemical ...