Cyclic Peptides from Higher Plants. Part 31. Conformational Analysis of a Cyclic Heptapeptide, Pseudostellarin D Cyclic Peptides from Higher Plants. Part 31. by Molecular Dynamics and Monte Carlo Simulations.
نویسندگان
چکیده
منابع مشابه
Efficient Monte Carlo Methods for Cyclic Peptides
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach. Submitted to Molecular Physics.
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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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ژورنال
عنوان ژورنال: Chemical and Pharmaceutical Bulletin
سال: 1996
ISSN: 0009-2363,1347-5223
DOI: 10.1248/cpb.44.2177