Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods.
Nanofibers, nanofilms and nanotubes constructed of one to four strands of oligo-alpha- and oligo-beta-peptides were obtained by using carefully selected building units. Lego-type approaches based on thermoneutral isodesmic reactions can be used to reconstruct the total energies of both linear and tubular periodic nanostructures with acceptable accuracy. Total energies of several different nanostructures were accurately determined with errors typically falling in the subchemical range. Thus, attention will be focused on the description of suitable isodesmic reactions that have enabled the determination of the total energy of polypeptides and therefore offer a very fast, efficient and accurate method to obtain energetic information on large and even very large nanosystems.
Beke
Tamás
T
Institute of Chemistry, Eötvös Loránd University, PO Box 32, 1518 Budapest 112, Hungary.
Czajlik
András
A
Csizmadia
Imre G
IG
Perczel
András
A
D000465:Algorithms; D039301:Computers, Molecular; D008956:Models, Chemical; D015394:Molecular Structure; D049329:Nanostructures; D045333:Nanotubes, Peptide / Q000737:chemistry; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D013816:Thermodynamics
D045333:Nanotubes, Peptide; D010455:Peptides