Get the free alanine nanma abf form - ks uiuc

To tackle this problem use will be made of the prototypical N acetyl N methyl L alanylamide NANMA 20 21 22 23 often improperly referred to as dialanine or alanine dipeptide see Figure 6. Isomerization of this short peptide will be investigated employing classical molecular dynamics and ABF simulations. Conversely a two-dimensional free-energy surface will be established using ABF to not only determine the free-energy differences between key confo...

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