The Hybrid Method Interest Group is for people interested in developing and applying multi-scale approaches to better describe biological systems, in particular the methodologies to interface the different granularity of descriptions from quantum to coarse levels. Typical approaches of this kind are the diverse hybrid Quantum Mechanical/Molecular Mechanics (QM/MM) methods or the hybrid All Atom/Coarse Grained (AA/CG) techniques.
- September 4-6, 2017
An international meeting organised by the Molecular Graphics Modeling Society (MGMS) about “QM/MM methods and applications: probing complex system in biology and materials” took place at the University of Manchester (United Kingdom) on September 4-6, 2017: conference website.
- April 3-4, 2017
BioExcel sponsored the first workshop on “Hybrid Methods in Molecular Simulation” (April 3-4 in Cagliari, ITALY). During the workshop, the Hybrid Methods Interest Group has been presented and this event can be considered the kick-off meeting for this IG.
In particular, a series of questions were asked to the audience:
- What are the most pressing problems (related to computation) in this area at the moment?
- What are things that you would like to get out of this Interest Group?
- What are things that you would like to get out of the CoE?
- What codes are you using at the moment?
- Are you doing anything in terms of workflows (including scripting to help automate use of more than one code (or computer)?
We would like to have feedbacks and contributions from any of you. You can answer these questions and/or propose new discussion topics related to hybrid methods and multi-scale approaches in the IG forum or in Ask.BioExcel.
BioExcel Webinars related to Hybrid Method
- QM/MM approaches in CPMD – 30/06/2016
by Emiliano Ippoliti
- Multiple timescales in atomistic simulations – 15/11/2017
by Simone Meloni
- Hybrid Molecular Mechanics/Coarse-Grained approaches to model proteins with unknown 3D structure and low sequence identity: the case of G protein-coupled receptors – 14/12/2017
by Vania Calandrini