GitHub

An Agentic Framework for Interactive Simulation Scenario Generation in SUMO via Large Language Models

AgentSUMO lets non-expert stakeholders design, execute, and analyze SUMO traffic simulations through natural-language interaction. The Planner Agent translates abstract policy questions into ...
GitHub

Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen

Disclaimer: I hope this tutorial will be useful to others wishing to run molecular dynamics simulations of membrane proteins with AMBER. However, it is as much for my own reference as a guide to ...
C&EN

Two Binding Geometries for Risperidone in Dopamine D3 Receptors: Insights on the Fast-Off Mechanism through Docking, Quantum Biochemistry, and Molecular Dynamics Simulations

∥ Federal Institute of Education, Science and Technology, 60040-531 Fortaleza, CE Brazil ⊥ Department of Physics, Federal University of Ceará, 60455-760 Fortaleza, CE Brazil *E-mail: [email protected] ...
C&EN

Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories

All atom molecular dynamics (MD) simulations offer a powerful tool for molecular modeling, but the short time steps required for numerical stability of the integrator place many interesting molecular ...
Frontiers

Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry

The rapid development of modern computational chemistry has led to a growing need to understand the microscopic mechanisms determining the properties of molecular and solid materials at an atomic ...