A Configurational Bias Monte Carlo Method for Linear and Cyclic Peptides

Details A Configurational Bias Monte Carlo Method for Linear and Cyclic Peptides A Configurational Bias Monte Carlo Method for Linear and Cyclic Peptides

1997-09-30

arxiv.org/abs/cond-mat/9709330v1

Molec. Phys. 87 (1996) 1245-1260

Physics

Condensed Matter

Soft Condensed Matter

19 pages, LaTeX. Figures 3-9 available in PostScript

Scientific paper

In this manuscript, we describe a new configurational bias Monte Carlo technique for the simulation of peptides. We focus on the biologically relevant cases of linear and cyclic peptides. Our approach leads to an efficient, Boltzmann-weighted sampling of the torsional degrees of freedom in these biological molecules, a feat not possible with previous Monte Carlo and molecular dynamics methods.

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