Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model(269 views visite) Langella E, Rega N, Improta R, Crescenzi O, Barone V
Keywords Parole chiave: Ab Initio Computation, Solvent Effect, Tyrosine, Dipeptide, Algorithm, Article, Chemical Model, Chemistry, Conformation, Solution And Solubility, Molecular Conformation,
Affiliations Affiliazioni: *** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, via Cintia, I-80126 Napoli, Italy
References Riferimenti: Not available. Non disponibili.
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
The conformational behavior of a dipeptide analogue of tyrosine (TDA) has been investigated by density functional methods using the polarizable continuum model (PCM) for the description of solvent effects. Our study points out the interplay of backbone and side chain contributions in determining the relative stabilities of energy minima. In particular, stabilizing interactions between the NH bond and the aromatic ring have a significant effect. The topology of the potential energy surface is significantly modified in aqueous solution due to a general widening of low energy regions and to a stabilization of helical structures.
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
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