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Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology
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10.1063/1.3658857
/content/aip/journal/jcp/135/19/10.1063/1.3658857
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3658857

Figures

Image of FIG. 1.
FIG. 1.

Atom numbering and representative dihedral angles for the alanine dipeptide.

Image of FIG. 2.
FIG. 2.

One of the possible nomenclature systems for the different regions of the Ramachandran map in terms of the dihedral angles ϕ and ψ.

Image of FIG. 3.
FIG. 3.

Radial distribution function for the C5 conformer of the alanine dipeptide: (a) full line H13-Ow, dashed line H18-Ow and (b) full line O7-Hw, dashed line Hw-O3.

Image of FIG. 4.
FIG. 4.

Radial distribution functions for PPII (dashed line) and αR (full line) conformers of the alanine dipeptide.

Tables

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Table I.

Dihedral angles (in degrees) and relative energies (in kcal/mol) for the different conformers of the alanine dipeptide in gas phase.

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Table II.

Dihedral angles (in degrees) and relative free energies (in kcal/mol) for the different conformers of the alanine dipeptide in water solution.

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Table III.

Free-energy components (in kcal/mol) for the different conformers of the alanine dipeptide in water solution. ΔG* value includes the ΔV component.

Generic image for table
Table IV.

Calculated population (in %) for the different conformers of the alanine dipeptide in water solution. Experimental Raman and IR populations are showed as well.

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/content/aip/journal/jcp/135/19/10.1063/1.3658857
2011-11-18
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3658857
10.1063/1.3658857
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