Molecular dynamics simulation in vacuo and in solution of [Aib5,6-D-Ala8] cyclolinopeptide A: a conformational and comparative study. |
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| Authors: | M Saviano F Rossi V Pavone B Di Blasio C Pedone |
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| Institution: | Centro di Studio di Biocristallografia del C.N.R., Dipartimento di Chimica, Napoli, Italy. |
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| Abstract: | The conformation of a Cyclolinopeptide A analogue, c-(Pro-Pro-Phe-Phe-Aib-Aib-Ile-D-Ala-Val), has been investigated by means of molecular dynamics simulations, in various molecular environments. The molecular dynamics results are compared with that obtained for Cyclolinopeptide A and a detailed analysis of the different behaviour for the two compounds is reported. A complete analysis of hydrogen bonds is presented. |
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