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Quantum Mechanical Calculation of the Effects of Stiff and Rigid Constraints in the Conformational Equilibrium of the Alanine Dipeptide

✍ Scribed by Pablo Echenique; Ivan Calvo; J. L. Alonso


Publisher
John Wiley and Sons
Year
2007
Weight
18 KB
Volume
38
Category
Article
ISSN
0931-7597

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πŸ“œ SIMILAR VOLUMES


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✍ Pablo Echenique; IvΓ‘n Calvo; J. L. Alonso πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 343 KB πŸ‘ 1 views

## Abstract If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the conformational equilibrium distribution (CED) of the model dipeptide HCO‐L‐Ala‐NH~2~__without any simplifyi

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## Abstract We present multiple dynamic transition pathways on the two‐dimensional dihedral plane between conformational states of the alanine dipeptide. The method used in this study is dynamic importance sampling (DIMS). To perform DIMS, unbiased molecular dynamic simulations are used to generate

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Molecular orbital calculations of the extended Hiickel type have been used to study the conformations of glycyl and alanyl residues in ground and excited states. The ground-state surfaces show features similar to those obtained with the standard calculational methods in which the total energy is par

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## Abstract An integrated NMR‐quantum mechanical (QM) approach, relying on the comparison between calculated and experimental __J__‐values, was applied to the analysis of the relative configuration of four amino acid units (known as AGDHE, D‐__a__Thr1, D‐__a__Thr2 and β‐OMeTyr) contained in callipe