Dear All,
I wish to model Pt complexes similar to cisplatin.
My aim is to generate AMBER parameters and use them in Autodock based
docking simulations.
The following paper shows that such parameters were developed long time
ago, so are they part of the standard library? If yes will it work nicely
with a similar molecule like the attached file. Or is it that I have
develop parameters for this using QM calculations and antechamber?
It appears that some of the new studies also have generated latest
parameter sets, but I don't know if they are part of the standard library
and suitable to my purpose.
Your suggestions and tips are highly appericiated.
thanks in advance.
old paper
http://pubs.acs.org/doi/abs/10.1021/ic00104a015?journalCode=inocaj
new papers
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00416
http://pubs.acs.org/doi/abs/10.1021/ct1002626
--
With Regards.
Dr. Vaibhav A. Dixit, (M.S. and Ph.D.: NIPER, Postdoc: AstraZeneca, UK and
IISc, Bangalore)
Associate Professor,
Department of Pharmaceutical Chemistry,
School of Pharmacy & Technology Management,
SVKM's NMIMS,
Mukesh Patel Technology Park
Babulde, Bank of Tapi River,
Mumbai-Agra Road,
Shirpur, Dist. Dhule -425405
India.
Email: vaibhav.dixit.nmims.edu
www.nmims.edu
http://pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibhav-dixit/
+91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
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Received on Wed Aug 10 2016 - 05:00:03 PDT
