Angstrom-level imaging and 2D surfaces allow real-time tracking and steering of DNA

Pictures of DNA often look very tidy—the strands of the double helix neatly wind around each other, making it seem like ...
Tech Xplore

Simulations evaluate new electrolytes for batteries of the future

A computational study published in the Journal of Molecular Liquids makes important contributions to the development of new, ...

How plastics grip metals at the atomic scale: Molecular insights pave way for better transportation materials

What makes some plastics stick to metal without any glue? Osaka Metropolitan University scientists have peered into the ...
Hosted on MSN

Python Simulation: Visualizing the Dipole Electric Field (Lesson 24)

Physics and Python stuff. Most of the videos here are either adapted from class lectures or solving physics problems. I really like to use numerical calculations without all the fancy programming ...
C&EN

Clustering and Analyzing Ensembles of Residue Interaction Networks from Molecular Dynamics Simulations

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Network methods and molecular dynamics (MD) simulations have become essential tools ...
eLife

Dimerization and dynamics of human angiotensin-I converting enzyme revealed by cryo-EM and MD simulations

This study shows, for the first time, the structure and snapshots of the dynamics of the full-length soluble Angiotensin-I converting enzyme dimer. The combination of structural and computational ...
C&EN

EncoderMap III: A Dimensionality Reduction Package for Feature Exploration in Molecular Simulations

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. EncoderMap is a dimensionality reduction method that is tailored for the analysis of ...
IEEE

Parallelization Strategies for DeepMD-Kit Using OpenMP: Enhancing Efficiency in Machine Learning-Based Molecular Simulations

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 ...