9th May 2017, Daresbury, Cheshire
The STFC Hartree Centre is hosting a training day on combined quantum mechanical/molecular mechanical (QM/MM) modelling of biomolecular systems. The morning session will discuss the principles of QM/MM modelling and introduce the ChemShell software package. ChemShell is a scriptable computational chemistry environment which provides a flexible way to link QM and MM codes together to perform QM/MM calculations. The course will go on to describe in more depth how QM/MM biomolecular calculations are set up and performed, using a cytochrome P450 system as a case study. Practical sessions will include exploring the modelling of enzymatic reactions with ChemShell on the Hartree Centre systems. A final lecture we showcase recent ChemShell developments..
See full details here.