Dear amber fellows,
I would like to ask what would be a reasonably correct way to assign charges for the following ligand:
https://www.rcsb.org/ligand/EQ3 <
https://www.rcsb.org/ligand/EQ3>
I know there are a number of ways, Gaussian (which I don’t have), antechamber etc. But I am confused upon what should be a a must to further use the charges to run MD with this ligand its receptor protein.
Any suggestions, and related literatura will be very wellcomed,
Best wishes,
Happy new year,
Fabian
Fabian Glaser PhD
Head of the Structural Bioinformatics section
Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa, Israel
Web
http://bku.technion.ac.il/ <
http://bku.technion.ac.il/>
Tel +972 (0) 4 8293701
Best,
Fabian
Fabian Glaser PhD
Head of the Structural Bioinformatics section
Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa, Israel
Web
http://bku.technion.ac.il/
Tel +972 (0) 4 8293701
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Received on Sun Dec 09 2018 - 08:30:02 PST
