Residential College | false |
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 Publication | Bioinformatics |
ISSN | 14602059 13674803 |
Volume | 32Issue: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. |
DOI | 10.1093/bioinformatics/btw182 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Biochemistry & Molecular Biology ; Biotechnology & Applied Microbiology ; Computer Science ; Mathematical & Computational Biology ; Mathematics |
WOS Subject | Biochemical Research Methodsbiotechnology & Applied Microbiology ; Computer Science, Interdisciplinary Applications ; Mathematical & Computational Biology ; Statistics & Probability |
WOS ID | WOS:000383682900026 |
Scopus ID | 2-s2.0-84983372607 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | DEPARTMENT 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 Author | Shirley W. I. Siu |
Affiliation | 1.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 Affilication | Faculty of Science and Technology |
Corresponding Author Affilication | Faculty 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. |
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