A parallel method for enumerating amino acid compositions and masses of all theoretical peptides

BMC Bioinformatics

Software

Alexey V Nefedov¹  Rovshan G Sadygov¹ 

[1] Department of Biochemistry and Molecular Biology, Sealy Center for Molecular Medicine, University of Texas Medical Branch, 301 University Blvd, 77555, Galveston, TX, USA;

关键词: Amino Acid Composition;    Tryptic Peptide;    Message Passing Interface;    Parallel Method;    Monoisotopic Mass;   

DOI  :  10.1186/1471-2105-12-432

 received in 2011-07-27, accepted in 2011-11-07,  发布年份 2011

来源: Springer

【 摘 要 】

BackgroundEnumeration of all theoretically possible amino acid compositions is an important problem in several proteomics workflows, including peptide mass fingerprinting, mass defect labeling, mass defect filtering, and de novo peptide sequencing. Because of the high computational complexity of this task, reported methods for peptide enumeration were restricted to cover limited mass ranges (below 2 kDa). In addition, implementation details of these methods as well as their computational performance have not been provided. The increasing availability of parallel (multi-core) computers in all fields of research makes the development of parallel methods for peptide enumeration a timely topic.ResultsWe describe a parallel method for enumerating all amino acid compositions up to a given length. We present recursive procedures which are at the core of the method, and show that a single task of enumeration of all peptide compositions can be divided into smaller subtasks that can be executed in parallel. The computational complexity of the subtasks is compared with the computational complexity of the whole task. Pseudocodes of processes (a master and workers) that are used to execute the enumerating procedure in parallel are given. We present computational times for our method executed on a computer cluster with 12 Intel Xeon X5650 CPUs (72 cores) running Windows HPC Server. Our method has been implemented as a 32- and 64-bit Windows application using Microsoft Visual C++ and the Message Passing Interface. It is available for download at https://ispace.utmb.edu/users/rgsadygo/Proteomics/ParallelMethod.ConclusionWe describe implementation of a parallel method for generating mass distributions of all theoretically possible amino acid compositions.

【 授权许可】

CC BY   
© Nefedov and Sadygov; licensee BioMed Central Ltd. 2011