Researchers at Rice University and Oak Ridge National Laboratory have unveiled a physics-based model of magnetic resonance ...

Molecular Modeling, Visualization, and Structure Prediction Software (Additional material not included in the print edition) Courtesy of Theoretical Biophysics GroupBeckman InstituteUniversity of ...

Molecular kinetic modeling in petroleum processing represents a critical advancement in understanding the intricate reaction mechanisms at the molecular level, thereby enhancing process optimisation ...

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.

Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

Baylor College of Medicine’s Center for Precision Medicine Models has received a five-year, $10 million grant from the ...

COSMIC (molecular conformation space modeling in internal coordinates) can provide important insights into the 3D positioning and activity of molecules to help drive decisions about drug design. While ...

With advanced simulations, scientists at Argonne, UChicago have created a way to predict and engineer new properties for quantum tech ...

NEW YORK--(BUSINESS WIRE)--Schrödinger (Nasdaq: SDGR), whose physics-based computational platform is transforming the way therapeutics and materials are discovered, and two City University of New York ...

Genesis and NVIDIA collaboration is accelerating Pearl training and inference, including NVIDIA cuEquivariance kernels to enable deployment at industrial scale Pearl is being actively deployed in ...

AI, ML, and statistical algorithms guide solubilization method selection, demonstrated with compound CVN424. In a poster presentation at AAPS PharmSci 360, by Dineli Ranathunga, PhD, indicates that AI ...