Introducing Pep McConst-A user-friendly peptide modeler for biophysical applications
| Autor: | Vasili Korol, Ilia A. Solov'yov, Fabian Schuhmann |
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| Rok vydání: | 2020 |
| Předmět: |
Theoretical computer science
Computer science Protein Conformation Peptide Biophysical Phenomena Protein structure Software protein C-terminal construction solvent accessible surface area Amino Acids Complement (set theory) chemistry.chemical_classification Structure (mathematical logic) User Friendly business.industry Monte-Carlo approach peptide construction General Chemistry Construct (python library) Computational Mathematics chemistry Primary sequence business Peptides Monte Carlo Method Algorithms |
| Zdroj: | Schuhmann, F, Korol, V & Solov'yov, I A 2021, ' Introducing Pep McConst—A user-friendly peptide modeler for biophysical applications ', Journal of Computational Chemistry, vol. 42, no. 8, pp. 572-580 . https://doi.org/10.1002/jcc.26479 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26479 |
| Popis: | We are introducing Pep McConst—a software that employs a Monte-Carlo algorithm to construct 3D structures of polypeptide chains which could subsequently be studied as stand-alone macromolecules or complement the structure of known proteins. Using an approach to avoid steric clashes, Pep McConst allows to create multiple structures for a predefined primary sequence of amino acids. These structures could then effectively be used for further structural analysis and investigations. The article introduces the algorithm and describes its user-friendly approach that was made possible through the VIKING online platform. Finally, the manuscript provides several highlight examples where Pep McConst was used to predict the structure of the C-terminal of a known protein, generate a missing bit of already crystallized protein structures and simply generate short polypeptide chains. |
| Databáze: | OpenAIRE |
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