Residential Collegefalse
Status已發表Published
ProtPOS: A python package for the prediction of protein preferred orientation on a surface
Jimmy C. F. Ngai1; Pui-In Mak2; Shirley W. I. Siu1
2016-08-15
Source PublicationBioinformatics
ISSN14602059 13674803
Volume32Issue:16Pages:2537-2538
Abstract

Summary: Atomistic molecular dynamics simulation is a promising technique to investigate the energetics and dynamics in the protein-surface adsorption process which is of high relevance to modern biotechnological applications. To increase the chance of success in simulating the adsorption process, favorable orientations of the protein at the surface must be determined. Here, we present ProtPOS which is a lightweight and easy-to-use python package that can predict low-energy protein orientations on a surface of interest. It combines a fast conformational sampling algorithm with the energy calculation of GROMACS. The advantage of ProtPOS is it allows users to select any force fields suitable for the system at hand and provide structural output readily available for further simulation studies.

DOI10.1093/bioinformatics/btw182
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaBiochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics
WOS SubjectBiochemical Research Methodsbiotechnology & Applied Microbiology ; Computer Science, Interdisciplinary Applications ; Mathematical & Computational Biology ; Statistics & Probability
WOS IDWOS:000383682900026
Scopus ID2-s2.0-84983372607
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF ELECTRICAL AND COMPUTER ENGINEERING
Faculty of Science and Technology
THE STATE KEY LABORATORY OF ANALOG AND MIXED-SIGNAL VLSI (UNIVERSITY OF MACAU)
INSTITUTE OF MICROELECTRONICS
Corresponding AuthorShirley W. I. Siu
Affiliation1.Department of Computer and Information Science, Faculty of Science and Technology, University of Macau (UM), Avenida da Universidade, Taipa, Macau, China
2.State-Key Laboratory of Analog and Mixed-Signal VLSI, University of Macau (UM), Avenida da Universidade, Taipa, Macau, China
First Author AffilicationFaculty of Science and Technology
Corresponding Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
Jimmy C. F. Ngai,Pui-In Mak,Shirley W. I. Siu. ProtPOS: A python package for the prediction of protein preferred orientation on a surface[J]. Bioinformatics, 2016, 32(16), 2537-2538.
APA Jimmy C. F. Ngai., Pui-In Mak., & Shirley W. I. Siu (2016). ProtPOS: A python package for the prediction of protein preferred orientation on a surface. Bioinformatics, 32(16), 2537-2538.
MLA Jimmy C. F. Ngai,et al."ProtPOS: A python package for the prediction of protein preferred orientation on a surface".Bioinformatics 32.16(2016):2537-2538.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Jimmy C. F. Ngai]'s Articles
[Pui-In Mak]'s Articles
[Shirley W. I. Siu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Jimmy C. F. Ngai]'s Articles
[Pui-In Mak]'s Articles
[Shirley W. I. Siu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Jimmy C. F. Ngai]'s Articles
[Pui-In Mak]'s Articles
[Shirley W. I. Siu]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.