How a tryptophan-rich allosteric communication network helps activate a major drug target receptor

A multinational research team led by researchers at Institute of Science Tokyo, RIKEN, and the University of Toronto has ...
Nature

Molecular Dynamics Simulations of Vapor-Liquid Interfaces

This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...
Business Wire

Cerebras Sets New World Record in Molecular Dynamics at 1.1 Million Simulations per Second — 748x Faster than the World’s #1 Supercomputer ‘Frontier’

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...
Morning Overview on MSN

Argonne uses exascale AI to design nanodiamond carbon materials

Argonne National Laboratory is using its exascale supercomputers and artificial intelligence to simulate how carbon behaves ...
Nature

Configurational Entropy in Molecular Dynamics Simulations

Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...
Science Daily

Molecular simulations, supercomputing lead to energy-saving biomaterials breakthrough

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...
ucdavis.edu

Molecular Simulations Show Graphite ‘Hijacks’ Diamond Formation Through Unexpected Crystallization Pathways

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 ...