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Can I read Circular Dichroic Constrained Structure Optimization of Homoalanine Peptides on EtoBox?
Circular Dichroic Constrained Structure Optimization of Homoalanine Peptides by Bernd Mayer; Giancarlo Marconi is a Chemistry article available to read on EtoBox.
What is Circular Dichroic Constrained Structure Optimization of Homoalanine Peptides about?
This article describes a new method for peptide structure optimization within a Monte Carlo Simulated Annealing (MCSA) framework, namely the cominimization of potential energies under the constraint of a calculated Circular Dichroism (CD) spectrum. We compute potential energy as well as the CD spectrum of every structure generated within the course of the MCSA run, and cooptimize the mean deviation of this calculated spectrum to a corresponding experimental spectrum together with the potential energies of the respective structures using a modified Metropolis Criterion within the MCSA scheme. We compare the performance of this technique with two other MCSA optimization variants-first, a cominimization of potential energies and free energies of solvation; and second, the standard minimization of potential energy alone. We use homoalanines in lengths of 10 and 15, whose optimized structures are highly α-helical, and correspondingly give α-helix characteristic CD signals as the test peptides. This circular dichroic constrained optimization of potential energies is, compared to the other methods, highly efficient in locating α-helical structures with lowest potential energies in both th
Who reads Circular Dichroic Constrained Structure Optimization of Homoalanine Peptides?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Bernd Mayer; Giancarlo Marconi
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2000
- Language
- EN
- Field
- Chemistry (Physical Sciences)