Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT). The positions to be filled are part of a new project funded by Business ...

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this ...

The TITO AI model learns to fast-forward in time at a faster rate than conventional numerical simulations, enabling researchers to characterise the physical properties of molecules more quickly. The ...

Fives ProSim, a subsidiary of the Fives Group and an expert in industrial process simulation and optimization, announces the release of ProSimPlus Python API. This new solution enables users to run ...

Sabbadin, D.; Moro, S. Supervised Molecular Dynamics (SuMD) as a Helpful Tool to Depict GPCR-Ligand Recognition Pathway in a Nanosecond Time Scale. J. Chem. Inf ...

Abstract: This paper introduces PyWiSim, a Python-based simulation framework designed for wireless systems that falls somewhere between a link simulator and a system simulator. Link simulators model ...

ABSTRACT: Human alpha-tubulin acetyltransferase 1 (h-αTAT1) is a GNAT-family enzyme responsible for acetylating lysine 40 of α-tubulin, a modification critical for microtubule stability and cellular ...

Quantum Computing Exploration: Molecular simulator prototype built with IBM Qiskit. A hands-on proof of concept developed in hours, demonstrating practical application of quantum algorithms for ...

Functionally important properties of proteins are tightly linked to their conformations at physiological temperatures. While cryoelectron microscopy (cryo-EM) reconstructions and crystal structure of ...

We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using molecular dynamics (MD) simulations. This investigation maps the onset and early ...

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 ...

A collaborative effort between Meta, Lawrence Berkeley National Laboratory and Los Alamos National Laboratory leverages Los Alamos' expertise in building tools for molecular screening capabilities.