[AMBER] protein sampling efficacy

From: Lei Zhao <jackyzhao010.gmail.com>
Date: Wed, 6 Jun 2018 11:10:31 +0800

Hi everyone,
   Several research articles have showed that MC method exhibited more powerful to protein sampling than MD method. I am wondering that MC could be more suitable for protein design?
   Recently, I have performed long term MD method for protein design (3┬Ás). However, I have repeated long-term MD simulation to evaluate binding affinity improvement through MM-GBSA. I found that reproducibility of MD could be a issue.
   Maybe this could be protein sampling problem?
  Could anyone give some suggestions?

Thanks

Lei
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Received on Tue Jun 05 2018 - 20:30:03 PDT
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