Monte Carlo methods for short polypeptides

Jeremy Schofield*, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Nonphysical sampling Monte Carlo techniques that enable average structural properties of short in vacuo polypeptide chains to be calculated accurately are discussed. Updating algorithms developed for Monte Carlo studies of flexible polymer chains are modified and adapted for polypeptide chain systems to improve conformational sampling. Utilizing these methods, the effect of bond angle and bond length constraints in Monte Carlo simulations are examined and it is demonstrated that angle constraints bias structural averages without greatly reducing the computational work.

Original languageEnglish (US)
Pages (from-to)9177-9191
Number of pages15
JournalJournal of Chemical Physics
Volume109
Issue number20
DOIs
StatePublished - 1998

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Monte Carlo methods for short polypeptides'. Together they form a unique fingerprint.

Cite this