Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

Alla P Toropova; Andrey A Toropov

doi:10.2174/1389203720666190123163907

Application of the Monte Carlo Method for the Prediction of Behavior of Peptides

Curr Protein Pept Sci. 2019;20(12):1151-1157. doi: 10.2174/1389203720666190123163907.

Authors

Alla P Toropova¹, Andrey A Toropov¹

Affiliation

¹ Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via La Masa 19, 20156 Milano, Italy.

PMID: 30674254
DOI: 10.2174/1389203720666190123163907

Abstract

Prediction of physicochemical and biochemical behavior of peptides is an important and attractive task of the modern natural sciences, since these substances have a key role in life processes. The Monte Carlo technique is a possible way to solve the above task. The Monte Carlo method is a tool with different applications relative to the study of peptides: (i) analysis of the 3D configurations (conformers); (ii) establishment of quantitative structure - property / activity relationships (QSPRs/QSARs); and (iii) development of databases on the biopolymers. Current ideas related to application of the Monte Carlo technique for studying peptides and biopolymers have been discussed in this review.

Keywords: Monte Carlo method; QSAR; QSPR; biopolymers; conformer; database; peptides..

Publication types

Review

MeSH terms

Databases, Protein
Models, Molecular
Monte Carlo Method*
Peptides / chemistry*
Protein Binding
Protein Conformation
Quantitative Structure-Activity Relationship

Substances

Peptides