Molecular nanostructures can be activated using ultrasound

Researchers from Heinrich Heine University Düsseldorf (HHU) have taken an important step toward developing intelligent ...

Researchers use AI to evaluate a systematic framework to describe molecular order in liquid water

Water is the most abundant liquid on Earth's surface, and it is highly anomalous compared with other liquids because it ...
The Scientist

High Schooler Tackles Computational Drug Discovery

Pavan Subramani started doing molecular dynamics simulations for computational drug discovery alongside his high school coursework, sparking an interest in a STEM career.
Aalto University

Postdoctoral Researchers in AI-driven atomistic modeling and AI-accelerated cheminformatics

Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT). The positions to be filled are part of a new project funded by Business ...
theregister

Uncle Sam's next big supercomputer might use something more exotic than GPUs

Of the world’s most powerful supercomputers, nine of the top 10 are powered by GPUs, but that might not be the case for much longer. As chipmakers like Nvidia prioritize AI FLOPS over the ...
PNAS

Fitting coarse-grained models to macroscopic experimental data via automatic differentiation

We thank Petr Sulc, Tom Ouldridge, Jonathan Doye, Lorenzo Rovigatti, Erik Poppleton, and Ard Louis for support and helpful discussions surrounding the oxDNA force field and the oxDNA ecosystem. We ...
The Himalayan Times

Reforming Nepal's universities: From challenges to opportunity

The recent parliamentary elections in Nepal have delivered a renewed mandate for leadership after years of public frustration with governance. With a new government in place, citizens' expectations ...
PNAS

Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians

This work was primarily supported by the US Department of Energy, Office of Science, Basic Energy Sciences, through Award No. DE-SC0023318. G.K.-L.C. acknowledges additional support in the ...
IEEE

Kanad: An HPC Framework for Large–Scale Machine–Learned Interatomic Potentials

Abstract: Machine-learned interatomic potentials (MLIPs) offer near-DFT accuracy at classical molecular dynamics computational cost, yet developing accurate, robust potentials for largescale ...
C&EN

Electrified Nanogaps under an AC Field: A Molecular Dynamics Study

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. You are free to share(copy and redistribute) this ...
eLife

MDverse, shedding light on the dark matter of molecular dynamics simulations

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...