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Free energy calculations with Martini
- bt12d026
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7 years 6 months ago #5938
by bt12d026
Free energy calculations with Martini was created by bt12d026
Hi,
I am simulating receptor+lipid vesicle system using ElNeDyn forcefield. Is it possible to calculate the binding energy between the lipid vesicle and receptor? If so, how can we do it?
Thanks for your time,
With regards
Venkat
I am simulating receptor+lipid vesicle system using ElNeDyn forcefield. Is it possible to calculate the binding energy between the lipid vesicle and receptor? If so, how can we do it?
Thanks for your time,
With regards
Venkat
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- peterkroon
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7 years 6 months ago #5959
by peterkroon
Replied by peterkroon on topic Free energy calculations with Martini
Note: I don't work with lipids, I could be dead-wrong here.
I think the standard procedure for binding energies to membranes (and by extension vesicles) is umbrella sampling. It could be very difficult/expensive to do though. Depending on how big your receptor is, TI may be easier.
I think the standard procedure for binding energies to membranes (and by extension vesicles) is umbrella sampling. It could be very difficult/expensive to do though. Depending on how big your receptor is, TI may be easier.
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