CP2K Open Source Molecular Dynamics

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exercises:2015_uzh_molsim:alanine_dipeptide

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exercises:2015_uzh_molsim:alanine_dipeptide [2015/04/23 12:20] – external edit 127.0.0.1exercises:2015_uzh_molsim:alanine_dipeptide [2015/05/26 21:26] – yakutovich
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 Alanine dipeptide is one of the simplest molecules that exhibits some important features common to larger biomolecules. Alanine dipeptide is one of the simplest molecules that exhibits some important features common to larger biomolecules.
 In particular, it has more than one long-lived conformation, which we will identify in this exercise by mapping out its //potential energy surface//. In particular, it has more than one long-lived conformation, which we will identify in this exercise by mapping out its //potential energy surface//.
 +
 +<note tip>
 +Our "alanine dipeptide" is actually slightly modified:
 +
 +The carboxylate is replaced by an acyl group (C-terminus) and the primary amine is converted into a secondary amine by the addition of a methyl group (N-terminus).
 +
 +</note>
  
 The conformations of alanine dipeptide are characterized by the dihedral angles of the backbone. The conformations of alanine dipeptide are characterized by the dihedral angles of the backbone.
exercises/2015_uzh_molsim/alanine_dipeptide.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1