MiMiC: Multiscale Modeling in Computational Chemistry.

• Bolnykh V Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
• Olsen JMH Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT the Arctic University of Norway, Tromsø, Norway.
• Meloni S Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, Ferrara, Italy.
• Bircher MP Computational and Soft Matter Physics, University of Vienna, Vienna, Austria.
• Ippoliti E Computational Biomedicine, Institute for Advanced Simulation (IAS-5) and Institute of Neuroscience and Medicine (INM-9), Molecular Neuroscience and Neuroimaging, Institute of Neuroscience and Medicine (JARA INM-11), Forschungszentrum Jülich, Jülich, Germany.
• Carloni P Computational Biomedicine, Institute for Advanced Simulation (IAS-5) and Institute of Neuroscience and Medicine (INM-9), Molecular Neuroscience and Neuroimaging, Institute of Neuroscience and Medicine (JARA INM-11), Forschungszentrum Jülich, Jülich, Germany.
• Rothlisberger U Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.

DFT

HPC

QM/MM

computational chemistry

molecular dynamics

multiscale simulations