scholarly journals Comparing parallel algorithms for van der waals energy with cell-list technique for protein structure prediction

2019 ◽  
Vol 5 (7) ◽  
pp. 7541-7568
Author(s):  
Daniel R. F. Bonetti ◽  
Gesiel Rios Lopes ◽  
Alexandre C. B. Delbem ◽  
Paulo S. L. Souza ◽  
Kalinka C. Branco ◽  
...  
2018 ◽  
Author(s):  
Daniel R. F. Bonetti ◽  
Gesiel Rios Lopes ◽  
Alexandre C. B. Delbem ◽  
Paulo S. L. Souza ◽  
Kalinka C. Branco ◽  
...  

This paper compares the runtime of three distinct parallel algorithms for the evaluation of an ab initio and full-atom approach based on GA and celllist technique, in order to minimize the van der Waals energy. The three parallel algorithms are developed in C and use one of these programming models: MPI, OpenMP or hybrid (MPI+OpenMP). Our preliminary results show that van der Waals Energy are executed faster and with better speedups when using hybrid and more flexible parallel algorithms to predict the structure of larger proteins. We also show that for small proteins the communication of MPI imposes a high overhead for the parallel execution and, thus the OpenMP presents a better relation cost x benefit in such cases.


2012 ◽  
Vol 25 (15) ◽  
pp. 2170-2186
Author(s):  
Daniel R.F. Bonetti ◽  
Alexandre C.B. Delbem ◽  
Gonzalo Travieso ◽  
Paulo Sergio L. de Souza

1970 ◽  
Vol 19 (2) ◽  
pp. 217-226
Author(s):  
S. M. Minhaz Ud-Dean ◽  
Mahdi Muhammad Moosa

Protein structure prediction and evaluation is one of the major fields of computational biology. Estimation of dihedral angle can provide information about the acceptability of both theoretically predicted and experimentally determined structures. Here we report on the sequence specific dihedral angle distribution of high resolution protein structures available in PDB and have developed Sasichandran, a tool for sequence specific dihedral angle prediction and structure evaluation. This tool will allow evaluation of a protein structure in pdb format from the sequence specific distribution of Ramachandran angles. Additionally, it will allow retrieval of the most probable Ramachandran angles for a given sequence along with the sequence specific data. Key words: Torsion angle, φ-ψ distribution, sequence specific ramachandran plot, Ramasekharan, protein structure appraisal D.O.I. 10.3329/ptcb.v19i2.5439 Plant Tissue Cult. & Biotech. 19(2): 217-226, 2009 (December)


2014 ◽  
Vol 3 (5) ◽  
Author(s):  
S. Reiisi ◽  
M. Hashemzade-chaleshtori ◽  
S. Reisi ◽  
H. Shahi ◽  
S. Parchami ◽  
...  

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