Science Daily

Scientists used AI to crack one of water's biggest mysteries

Water’s odd behavior becomes even more dramatic when it is supercooled, but scientists have struggled to compare the many ...
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.
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 ...
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 ...
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 ...
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 ...
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 ...
IEEE

Feedback Control in Molecular Dynamics Simulations using LAMMPS

Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...
東京工業大学

New Toolkit Makes Molecular Dynamics Simulations More Accessible!

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at ...