Home » DataWarrior » Cheminformatics » MD/ab initio for polymer solubility?
MD/ab initio for polymer solubility? [message #706] Mon, 11 November 2019 21:26 Go to next message
muu9 is currently offline  muu9
Messages: 1
Registered: November 2019
Location: Massachusetts
Junior Member
I'm an undergraduate doing research in polymer solubility. Is it feasible to take an MD/ab initio/QM approach to estimating the solubility of a large polymer such as Polyethylene? Formula-based methods don't work well due to its unusual (regular) structure.

I've looked here: opensourcemolecularmodeling . github . io/README . html#quantum-chemistry and needless to say I'm a bit out of my depth. Which of these programs are relevant to solubility, and where do they stand in terms of cost/precision trade-off?

My institution also gives me access to the complete Schrodinger suite as well as HSPiP (although the latter's most basic methods don't work too well). Should I use these instead, perhaps with Y-MB method?
Re: MD/ab initio for polymer solubility? [message #707 is a reply to message #706] Wed, 13 November 2019 21:02 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 41
Registered: June 2019
Right on the spot I would like to suggest to you to deposit this question on Stackexchange
Chemistry ( which has a broad spectrum of readers.
Because users may gauge their interest to special topics, you may increase the likelyhood
of assistance by adding labels relevant to your question (tags), for example «polymers»,
«computational chemistry», «solubility», «molecular-dynamics». If you may demonstrate
briefly what you tried on your own to solve the problem, chances are even higher to
find help.

As by today, the abbrevated search for «polymer*» .AND. «solub*» yiels 113 posts
(*+solub*), so try it.

Good luck,
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