[modeller_usage] How to make better conformational sampling of models using MODELLER?
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Subject: [modeller_usage] How to make better conformational sampling of models using MODELLER?
From: Mahesh VELUSAMY <>
Date: Thu, 25 Jan 2018 19:14:12 +0100
Organization: UFR SCIENCES ET TECH/UMR 6286 UFIP
Hi All,
As per the suggestion given in the modeller that changing random seed
would helps in producing different models. On this note I have tried to
generate 100 models from single template and using different random
seeds. It was mainly performed to know how changing random seed
influencing on conformational sampling ?. Following the experiment I had
observed that there was notable fluctuations on the sidechain
orientations. But when I aligned all the models against top model (DOPE
SCORE) there was no variations on the backbone conformation and also in
terms of RMSD.
Following these observations I have a couple of questions for the
modeller experts as follows:
When modeller says changing random seed helps in finding different
models, does it meant for sidechain orientations or backbone?
Is it possible to produce models in modeller that will have more
variations on the backbone and in terms of RMSD ?