Caballero et al. 2015 - Proteins: Structure, function, bioinformatics
- Difficult to understand the probabilities of amino acids to adopt specific side chain conformations
- Used Langevin Dynamics simulations of Isoleucine and Leucine dipeptide mimetics to determine the relative populations of side chain dihedral angles
- Determined relative populations of X1, X2 as a function of dihedral angles phi/psi
- Proposes a mechanism for conversion between different conformations: some conversions more frequent than others
- Used single steric models to investigate
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