Hello Amber community,
I am reaching out to you because I would like to run an MD simulation in DMSO. The system is formed by a small peptide of 4 amino acids bound to small molecule.
Does someone have experience running MD simulation in DMSO? Any suggestion using implicit model to mimic DMSO as a solvent.
Feedback is really appreciated.
Thank you in advance.
Best,
Yoel
Yoel Rodríguez, Ph.D.
CUNY / MSSM
________________________________
From: Rodriguez, Yoel
Sent: Monday, June 24, 2019 8:11:53 AM
To: AMBER Mailing List
Subject: MD Simulation in DMSO
Hello Amber community,
I am reaching out to you because I would like to run an MD simulation in DMSO. The system is formed by a small peptide of 4 amino acids bound to small molecule.
Does someone have experience running MD simulation in DMSO? Any suggestion using implicit model to mimic DMSO as a solvent.
Feedback is really appreciated.
Thank you in advance.
Best,
Yoel
Yoel Rodríguez, Ph.D.
CUNY / MSSM
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Received on Tue Jul 02 2019 - 01:30:02 PDT
