Hi amber user'sI do mmpbsa calculations after molecular dynamics for inclusion of (1;2 or 3)B-cyclodextrin with: a-one ester with 20 Carbon b-one of the same ester C20 with a double bond between C10-C11
My results are: 1- I confirmed with cpptraj that the second ester is less flexible 2- the first ester is more stable ( more negative deltaG) I seek explanation3- The first ester has the best polar contribution (Electrostatic) = DeltaE.elect + DeltaG.pb and the second has the best apolaire contribution (hydrophobic) = DeltaE.vdw + DeltaG.nonpolar???? Why
Thank's for all reponse
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Received on Mon Mar 03 2014 - 23:00:02 PST
