Computational Structure Prediction and Folding Studies of the Trp-cage Protein: Parameter Set Development, Folding Studies With Implicit and Explicit Solvent, and Protein Structure Predictions - Couverture souple

Strockbine, Bentley

Couverture souple

ISBN 10 : 3639036026 ISBN 13 : 9783639036022

Editeur : VDM Verlag Dr. Mueller E.K., 2008

Synopsis

The simplicity of the composition of proteins belies the complexity of their structure. Intense effort from the scientific community has been spent on improving experimental and theoretical methods that are used to determine the native structure of proteins and model folding pathways to aid in the understanding of how proteins fold to their native state. This work describes the results of one part of that effort. For molecular mechanical tools to be useful, they must accurately evaluate the relative energies of different structures. This book presents a modified parameter set designed to improve predictions of the relative energies of alternate protein conformations. Next, the results from using these parameters in all-atom fully un-restrained ab initio folding simulations for trp-cage, a stable protein with non-trivial secondary structure elements and a hydrophobic core, are described. Lastly, there is a discussion of the details of the pro-gression of events during the folding of the trp-cage protein in re-producible unrestrained folding simulations with explicit inclusion of solvent molecules.

Détails de l'édition

• Éditeur: VDM Verlag Dr. Mueller E.K.
• Date d'édition: 2008
• Langue: anglais
• ISBN 10: 3639036026
• ISBN 13: 9783639036022
• Reliure: Broché
• Numéro d'édition: 1
• Nombre de pages: 104
• Coordonnées du fabricant: non disponible
• Personne responsable: non disponible