Cooling without gases: Molecular design brings solid-state cooling closer to reality

Some solid materials can cool down or heat up when pressure is applied or released. This behavior enables cooling and heating ...
IEEE

Computational Approaches to Molecular Dynamics Simulation for Drug Design and Discovery

Abstract: Since they offer profound insights into the atomic-level interactions between drug candidates and their biological targets, molecular dynamics (MD) simulations have become extremely ...
Hosted on MSN

GlowScript VPython tutorial | Dipole electric field simulation

In this tutorial, we use GlowScript VPython to build a dipole electric field simulation step by step. Learn how to model charges, compute field vectors, and create an interactive visualization that ...
IEEE

Dielectric Behavior and Molecular Dynamics Simulation of Multifunctional Epoxy Resin Blends: Structure-Property Relationship

Abstract: In this paper, the effects of functionality on the dielectric behaviors of various epoxy resin blends are studied and compared. With the increase of functionality, more crosslinking points ...
GitHub

CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing

CRISP is a post-simulation analysis package built on the Atomic Simulation Environment (ASE). It is designed for efficient and insightful analysis of molecular dynamics (MD) and other simulations, ...
C&EN

Molecular Modeling and Molecular Dynamics Simulation of a Packed and Intact Bacterial Microcompartment

MSU-DOE Plant Research Laboratory, College of Natural Science, Michigan State University, East Lansing Michigan 48824, United States MSU-DOE Plant Research Laboratory, College of Natural Science, ...
C&EN

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase ...

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 ...
Frontiers

Molecular simulations of cavitation bubble dynamics

We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using molecular dynamics (MD) simulations. This investigation maps the onset and early ...
PNAS

Reversible molecular simulation for training classical and machine-learning force fields

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...
TechSpot

Using GPU cores instead of CPUs provides a massive boost to computational speed

In context: Computational fluid dynamics (CFD) exploits the power of computer technology to study and predict how fluids behave under simulated conditions. Supercomputers can do wonders with CFD ...
Scientific Research Publishing

Properties of Selenium under Tensile Stretch: A Molecular Dynamics Simulation ()

Selenium is the third element of the group of chalcogens and is especially used in electrotechnical applications. Since many manufacturing processes use thin films of the material, knowledge of the ...