Cloud-ready simulation framework enables capture of molecular binding pathways

Researchers at the Center for Computational Sciences, University of Tsukuba, have developed an accessible platform to overcome the limitations of conventional static docking simulations, offering new ...
Hosted on MSN

Creating a Python simulation of a tipping stick

Learn how to create a Python simulation of a tipping stick! In this video, we guide you step by step through coding a physics-based simulation that models tipping motion, friction, and torque. Perfect ...
IEEE

Dielectric Behavior and Molecular Dynamics Simulation of Multifunctional Epoxy Resin Blends: Structure-Property Relationship

Abstract: In this paper, the effects of functionality on the dielectric behaviors of various epoxy resin blends are studied and compared. With the increase of functionality, more crosslinking points ...
C&EN

Molecular Modeling and Molecular Dynamics Simulation of a Packed and Intact Bacterial Microcompartment

MSU-DOE Plant Research Laboratory, College of Natural Science, Michigan State University, East Lansing Michigan 48824, United States MSU-DOE Plant Research Laboratory, College of Natural Science, ...
Frontiers

Molecular docking and dynamics in protein serine/threonine kinase drug discovery: advances, challenges, and future perspectives

Protein serine/threonine kinases (STKs) regulate critical signaling pathways involved in cell growth, proliferation, metabolism, and apoptosis. Aberrant kinase activity is implicated in diverse human ...
C&EN

STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations

Article subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article. A third and novel class of algorithms, introduced by Baroni and ...