Free energy calculation to decipher conformational and dynamic changes

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    • Sep 6th, 2020 at 5:09 pm #14626

      nursya
      Participant

      <sub>Previously I am able to calculate area per lipid of Lipopolysaccharide (LPS) in the presence of certain ions using Tutorial 1.2 All atom md simulation of popc bilayers</sub>

      Is it possible to calculate free energy to decipher its conformational and dynamic changes of nearby protons using data that available from previous simulated system?

       

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