School on High-Performance Multilayer Molecular Dynamics Approaches

The simulation of chemical and physical processes in complex biological environments requires the combination of different classical and quantum mechanical approaches within static and dynamic frameworks. The school focuses on state-of-the-art computational chemistry methodologies, including dynamic approaches, multilayer schemes for describing solvent and biological environments, and electronic structure analyses. The contents will be explained in theory lectures, on-line and on-site, and hands-on sessions, only for on-site participants.

  • YouTube

The school is aimed at master and PhD students, and postdocs in an early stage of their career in the field of computational and theoretical chemistry. There is no registration fee, but accommodation, trip and meals remain however at the borne of the attendees

Registration is open until 31st October 2022.

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Online Course on Simulation of Biological Systems 

In this course the different computational chemistry methods which are commonly employed for the simulation of biological processes will be explained during the theoretical lectures (12 hours), including classical molecular dynamics, enhanced-sampling methods, and hybrid quantum mechanics/molecular mechanics (QM/MM) schemes. In addition, during the computer exercises (16 hours) we will model different biological processes with free software: AmberTools, Orca, VMD, MoBioTools, WHAM.

The course will be broadcasted live on our
YouTube channel (see links below), where you can participate in the chat. 

Theory Lectures 14:00 – 17:00 GMT+1:00 Madrid

Computer Exercises 13:00 – 17:00 GMT+1:00 Madrid, Software: AmberTools, Orca, VMD, MoBioTools and WHAM