G protein simulations reveal how a critical signaling step works inside cells

UNC researchers discovered how a key step in cell signaling works by showing exactly how G proteins detach from receptors ...
American Institute of Physics

Machine-learning molecular simulations show role of atomic-scale roughness in hydrophilicity

Simulations comparing aluminum oxide models with differing amounts of corrugation demonstrate the significance of hydroxyl ...
eLife

Martinize2 and Vermouth provide a unified framework for molecular topology generation

The authors present an important multi-scale computational platform, which aims to automate the workflow for coarse-grained simulations of biomolecules in the framework of the popular MARTINI model.
Nanowerk

Understanding Molecular Dynamics Simulations in Nanotechnology

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...
insideHPC

Sandia: Molecular Dynamics Simulation Record Breakers Nominated for Gordon Bell Prize

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...
News Medical

Molecular dynamic simulations unveil conformational dynamics of SARS-CoV-2 spike protein RBD and ACE2 receptor

Researchers from the Federal University of Para, Brazil, presented a systematic analysis of the affinity and conformational dynamics between the binding of severe acute respiratory syndrome ...
News Medical

Deep RNA sequencing with molecular dynamic simulations can detect neutralizing antibodies elicited by COVID-19 patients

In a recent study posted to the bioRxiv* preprint server, researchers reported on the non-angiotensin-converting enzyme 2 (non-ACE2) blocking neutralizing antibodies (nAbs) elicited in response to ...