Re: Force field for sulfated tyrosines

From: Kenno Vanommeslaeghe (
Date: Mon May 05 2014 - 13:11:47 CDT

On 05/04/2014 10:35 PM, Shaon Chakrabarti wrote:
> Sorry for posting a force-field related question here, but I thought
> it's likely that someone could help me on this forum.

Wouldn't you think it more likely that someone could help you on the
CHARMM parameter set discussion forum?

> Can someone please tell me where I could find the parameters
> for sulfated tyrosines?

I'm pretty sure there is no _official_ CHARMM parameter set for phenyl
sulfate and derivatives. So either you can find an unofficial one (caveat
emptor!), or you have to follow the standard procedure:
The CGenFF program at will probably be able to put together
an OK initial guess by analogy to RESI MSO4, RESI PPH1, RESI PMST and RESI
PSMT. It *might* even prove good enough for casual studies, but some
validation would be required.
Of course, even if you don't need to do the QM calculations necessary to
improve the initial guess, you still have to worry about putting
everything together correctly.

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