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. Usin...
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https://www.riss.kr/link?id=O111278310
2021년
-
0192-8651
1096-987X
SCI;SCIE;SCOPUS
학술저널
572-580 [※수록면이 p5 이하이면, Review, Columns, Editor's Note, Abstract 등일 경우가 있습니다.]
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
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. Usin...
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.
A user‐friendly Monte‐Carlo algorithm was developed to create random polypeptide chains based on the standard amino acids through the VIKING interface. These chains can be either viewed as a stand‐alone polypeptide chains or appended to existing protein structures. The key interest is to create a multitude of structures with random parameters that still abide by physical principals.
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