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Computational analysis

Section edited by David Burke

This section incorporates all aspects of the methods, applications and analysis of the structure of biological macromolecules incorporating substantial analysis using computational methods.

Page 1 of 2

  1. Content type: Research article

    One of the main concerns of the modern medicine is the frightening spread of antimicrobial resistance caused mainly by the misuse of antibiotics. The researchers worldwide are actively involved in the search f...

    Authors: Anna Verdino, Felicia Zollo, Margherita De Rosa, Annunziata Soriente, Miguel Ángel Hernández-Martínez and Anna Marabotti

    Citation: BMC Structural Biology 2018 18:13

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  2. Content type: Methodology article

    Dramatic progress has recently been made in cryo-electron microscopy technologies, which now make possible the reconstruction of a growing number of biomolecular structures to near-atomic resolution. However, ...

    Authors: Julio A. Kovacs, Vitold E. Galkin and Willy Wriggers

    Citation: BMC Structural Biology 2018 18:12

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  3. Content type: Research article

    Eukaryotic translation initiation factor 1A (eIF1A) is universally conserved in all organisms. It has multiple functions in translation initiation, including assembly of the ribosomal pre-initiation complexes,...

    Authors: Jielin Yu and Assen Marintchev

    Citation: BMC Structural Biology 2018 18:11

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  4. Content type: Research article

    Amyloidogenic proteins are most often associated with neurodegenerative diseases such as Alzheimer’s disease, Parkinson’s disease, and Huntington’s disease, but there are more than two dozen human proteins kno...

    Authors: Jeddidiah W. D. Griffin and Patrick C. Bradshaw

    Citation: BMC Structural Biology 2018 18:9

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  5. Content type: Research article

    Syphilis continues to be a major global health threat with 11 million new infections each year, and a global burden of 36 million cases. The causative agent of syphilis, Treponema pallidum subspecies pallidum, is...

    Authors: Simon Houston, Karen Vivien Lithgow, Kara Krista Osbak, Chris Richard Kenyon and Caroline E. Cameron

    Citation: BMC Structural Biology 2018 18:7

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  6. Content type: Research article

    Due to dengue virus disease, half of the world population is at severe health risk. Viral encoded NS2B-NS3 protease complex causes cleavage in the nonstructural region of the viral polyprotein. The cleavage is...

    Authors: Muhammad Waseem Sarwar, Adeel Riaz, Syed Muhammad Raihan Dilshad, Ahmed Al-Qahtani, Muhammad Shah Nawaz-Ul-Rehman and Muhammad Mubin

    Citation: BMC Structural Biology 2018 18:6

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  7. Content type: Research article

    Earlier based on bioinformatics analyses, we had predicted the Mycobacterium tuberculosis (M.tb) proteins; Rv1555 and Rv1554, among the potential new tuberculosis drug targets. According to the ‘TB-drugome’ the R...

    Authors: Pallabini Dash, M. Bala Divya, Lalitha Guruprasad and Kunchur Guruprasad

    Citation: BMC Structural Biology 2018 18:5

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  8. Content type: Research Article

    Aquaporins (AQPs) facilitate the passage of small neutral polar molecules across membranes of the cell. In animals there are four distinct AQP subfamilies, whereof AQP8 homologues constitute one of the smalles...

    Authors: Andreas Kirscht, Yonathan Sonntag, Per Kjellbom and Urban Johanson

    Citation: BMC Structural Biology 2018 18:2

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  9. Content type: Research Article

    The 5′-methylthioadenosine phosphorylase (MTAP), an enzyme involved in purine and polyamine metabolism and in the methionine salvage pathway, is considered as a potential drug target against cancer and trypano...

    Authors: Hela Abid, Emna Harigua-Souiai, Thouraya Mejri, Mourad Barhoumi and Ikram Guizani

    Citation: BMC Structural Biology 2017 17:9

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  10. Content type: Research Article

    Membrane proteins are difficult targets for structure prediction due to the limited structural data deposited in Protein Data Bank. Most computational methods for membrane protein structure prediction are base...

    Authors: Dorota Latek

    Citation: BMC Structural Biology 2017 17:8

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  11. Content type: Research Article

    The bHLH transcription factor TWIST1 plays a key role in the embryonic development and in tumorigenesis. Some loss-of-function mutations of the TWIST1 gene have been shown to cause an autosomal dominant craniosyn...

    Authors: Charlotte Bouard, Raphael Terreux, Agnès Tissier, Laurent Jacqueroud, Arnaud Vigneron, Stéphane Ansieau, Alain Puisieux and Léa Payen

    Citation: BMC Structural Biology 2017 17:6

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  12. Content type: Research Article

    Formamidopyrimidine-DNA glycosylase (Fpg) removes abundant pre-mutagenic 8-oxoguanine (oxoG) bases from DNA through nucleophilic attack of its N-terminal proline at C1′ of the damaged nucleotide. Since oxoG ef...

    Authors: Alexander V. Popov, Anton V. Endutkin, Yuri N. Vorobjev and Dmitry O. Zharkov

    Citation: BMC Structural Biology 2017 17:5

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  13. Content type: Research Article

    The Spumaretrovirinae (foamy viruses) and the Orthoretrovirinae (e.g. HIV) share many similarities both in genome structure and the sequences of the core viral encoded proteins, such as the aspartyl protease and ...

    Authors: William R. Taylor, Jonathan P. Stoye and Ian A. Taylor

    Citation: BMC Structural Biology 2017 17:3

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  14. Content type: Research article

    TPX2 (Targeting Protein for Xklp2) is essential for spindle assembly, activation of the mitotic kinase Aurora A and for triggering microtubule nucleation. Homologs of TPX2 in Chordata and plants were previousl...

    Authors: Luis Sanchez-Pulido, Laurent Perez, Steffen Kuhn, Isabelle Vernos and Miguel A. Andrade-Navarro

    Citation: BMC Structural Biology 2016 16:17

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  15. Content type: Research article

    The Plasmodium falciparum M18 Aspartyl Aminopeptidase (PfM18AAP) is only aspartyl aminopeptidase which is found in the genome of P. falciparum and is essential for its survival. The PfM18AAP enzyme performs vario...

    Authors: Madhulata Kumari, Subhash Chandra, Neeraj Tiwari and Naidu Subbarao

    Citation: BMC Structural Biology 2016 16:12

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  16. Content type: Research article

    We comprehensively analyzed X-ray cocrystal structures of dipeptidyl peptidase IV (DPP-4) and its inhibitor to clarify whether DPP-4 alters its general or partial structure according to the inhibitor used and ...

    Authors: Hiroyuki Nojima, Kazuhiko Kanou, Genki Terashi, Mayuko Takeda-Shitaka, Gaku Inoue, Koichiro Atsuda, Chihiro Itoh, Chie Iguchi and Hajime Matsubara

    Citation: BMC Structural Biology 2016 16:11

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  17. Content type: Research article

    This study investigates the allosteric coupling that exists between the intra- and extracellular parts of human β2-adrenergic receptor (β2-AR), in the presence of the intracellular loop 3 (ICL3), which is missing...

    Authors: Canan Ozgur, Pemra Doruker and E. Demet Akten

    Citation: BMC Structural Biology 2016 16:9

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  18. Content type: Research article

    During inflammation, leukocytes are captured by the selectin family of adhesion receptors lining blood vessels to facilitate exit from the bloodstream. E-selectin is upregulated on stimulated endothelial cells...

    Authors: Anne D. Rocheleau, Thong M. Cao, Tait Takitani and Michael R. King

    Citation: BMC Structural Biology 2016 16:10

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  19. Content type: Software

    The term ‘molecular cartography’ encompasses a family of computational methods for two-dimensional transformation of protein structures and analysis of their physicochemical properties. The underlying algorith...

    Authors: Dimitrios Georgios Kontopoulos, Dimitrios Vlachakis, Georgia Tsiliki and Sofia Kossida

    Citation: BMC Structural Biology 2016 16:4

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    The Publisher's Erratum to this article has been published in BMC Structural Biology 2016 16:6

  20. Content type: Research article

    Protein-protein interactions (PPIs) mediate the vast majority of biological processes, therefore, significant efforts have been directed to investigate PPIs to fully comprehend cellular functions. Predicting c...

    Authors: Surabhi Maheshwari and Michal Brylinski

    Citation: BMC Structural Biology 2015 15:23

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  21. Content type: Research article

    Many β-strands are not flat but bend and/or twist. However, although almost all β-strands have a twist, not all have a bend, suggesting that the underlying force(s) driving β-strand bending is distinct from th...

    Authors: Kazuo Fujiwara, Shinichi Ebisawa, Yuka Watanabe, Hiromi Fujiwara and Masamichi Ikeguchi

    Citation: BMC Structural Biology 2015 15:21

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  22. Content type: Research article

    RNA ligases 2 are scarce and scattered across the tree of life. Two members of this family are well studied: the mitochondrial RNA editing ligase from the parasitic trypanosomes (Kinetoplastea), a promising dr...

    Authors: Sandrine Moreira, Emmanuel Noutahi, Guillaume Lamoureux and Gertraud Burger

    Citation: BMC Structural Biology 2015 15:20

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  23. Content type: Research article

    Helicobacter pylori is an important factor in the development of diseases such as ulcer and gastric cancer. This bacterium uses a periplasmic transporter, UreI, to deliver urea to the ...

    Authors: Javier Cáceres-Delpiano, Jaime Teneb, Rodrigo Mansilla, Apolinaria García and Alexis Salas-Burgos

    Citation: BMC Structural Biology 2015 15:11

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  24. Content type: Research Article

    Thanks to the growth in sequence and structure databases, more than 50 million sequences are now available in UniProt and 100,000 structures in the PDB. Rich information about protein-protein interfaces can be...

    Authors: Kumaran Baskaran, Jose M Duarte, Nikhil Biyani, Spencer Bliven and Guido Capitani

    Citation: BMC Structural Biology 2014 14:22

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  25. Content type: Research article

    The identification of the mechanisms of adaptation of protein structures to extreme environmental conditions is a challenging task of structural biology. We performed molecular dynamics (MD) simulations of the...

    Authors: Kirill E. Medvedev, Nikolay A. Alemasov, Yuri N. Vorobjev, Elena V. Boldyreva, Nikolay A. Kolchanov and Dmitry A. Afonnikov

    Citation: BMC Structural Biology 2014 14:23

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  26. Content type: Research article

    Despite the chloride anion is involved in fundamental biological processes, its interactions with proteins are little known. In particular, we lack a systematic survey of its coordination spheres.

    Authors: Oliviero Carugo

    Citation: BMC Structural Biology 2014 14:19

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  27. Content type: Research article

    This paper provides a simple and rapid method for a protein-clustering strategy. The basic idea implemented here is to use computational geometry methods to predict and characterize ligand-binding pockets of a...

    Authors: Seyed Majid Saberi Fathi and Jack A Tuszynski

    Citation: BMC Structural Biology 2014 14:18

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  28. Content type: Research article

    Protein model quality assessment is an essential component of generating and using protein structural models. During the Tenth Critical Assessment of Techniques for Protein Structure Prediction (CASP10), we de...

    Authors: Renzhi Cao, Zheng Wang and Jianlin Cheng

    Citation: BMC Structural Biology 2014 14:13

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  29. Content type: Research article

    At least a quarter of any complete genome encodes for hypothetical proteins (HPs) which are largely non-similar to other known, well-characterized proteins. Predicting and solving their structures and function...

    Authors: Soo Huei Tan, Yahaya M Normi, Adam Thean Chor Leow, Abu Bakar Salleh, Roghayeh Abedi Karjiban, Abdul Munir Abdul Murad, Nor Muhammad Mahadi and Mohd Basyaruddin Abdul Rahman

    Citation: BMC Structural Biology 2014 14:11

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  30. Content type: Research article

    High-throughput mass spectrometric (HT-MS) study is the method of choice for monitoring global changes in proteome. Data derived from these studies are meant for further validation and experimentation to disco...

    Authors: Arun Kumar Somavarapu, Satish Balakrishnan, Amit Kumar Singh Gautam, David S Palmer and Prasanna Venkatraman

    Citation: BMC Structural Biology 2014 14:9

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  31. Content type: Research article

    Although many hyperthermophilic endoglucanases have been reported from archaea and bacteria, a complete survey and classification of all sequences in these species from disparate evolutionary groups, and the r...

    Authors: Hao Shi, Yu Zhang, Liangliang Wang, Xun Li, Wenqian Li, Fei Wang and Xiangqian Li

    Citation: BMC Structural Biology 2014 14:8

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  32. Content type: Research article

    Klebsiella pneumoniae plays a major role in causing nosocomial infection in immunocompromised patients. Medical inflictions by the pathogen can range from respiratory and urinary tract infections, septicemia and ...

    Authors: Boon Aun Teh, Sy Bing Choi, Nasihah Musa, Few Ling Ling, See Too Wei Cun, Abu Bakar Salleh, Nazalan Najimudin, Habibah A Wahab and Yahaya M Normi

    Citation: BMC Structural Biology 2014 14:7

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  33. Content type: Software

    Most of the proteins in the Protein Data Bank (PDB) are oligomeric complexes consisting of two or more subunits that associate by rotational or helical symmetries. Despite the myriad of superimposition tools i...

    Authors: Manuel Rueda, Modesto Orozco, Maxim Totrov and Ruben Abagyan

    Citation: BMC Structural Biology 2013 13:32

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  34. Content type: Research article

    Resveratrol, a naturally occurring stilbene, has been categorized as a phytoestrogen due to its ability to compete with natural estrogens for binding to estrogen receptor alpha (ERα) and modulate the biologica...

    Authors: Sandipan Chakraborty, Anait S Levenson and Pradip K Biswas

    Citation: BMC Structural Biology 2013 13:27

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  35. Content type: Research article

    Pyridoxal 5′-phosphate (PLP)-dependent enzymes of fold type I, the most studied structural class of the PLP-dependent enzyme superfamily, are known to exist as stand-alone homodimers or homotetramers. These en...

    Authors: Teresa Milano, Alessandro Paiardini, Ingeborg Grgurina and Stefano Pascarella

    Citation: BMC Structural Biology 2013 13:26

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  36. Content type: Research article

    Protein Structure Initiative:Biology (PSI:Biology) is the third phase of PSI where protein structures are determined in high-throughput to characterize their biological functions. The transition to the third p...

    Authors: Paul J DePietro, Elchin S Julfayev and William A McLaughlin

    Citation: BMC Structural Biology 2013 13:24

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  37. Content type: Research article

    The amount of transmembrane protein (TM) structures solved to date is now large enough to attempt large scale analyses. In particular, extensive studies of oligomeric interfaces in the transmembrane region are...

    Authors: Jose M Duarte, Nikhil Biyani, Kumaran Baskaran and Guido Capitani

    Citation: BMC Structural Biology 2013 13:21

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  38. Content type: Methodology article

    Assessing protein modularity is important to understand protein evolution. Still the question of the existence of a sub-domain modular architecture remains. We propose a graph-theory approach with significance...

    Authors: Jose Sergio Hleap, Edward Susko and Christian Blouin

    Citation: BMC Structural Biology 2013 13:20

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  39. Content type: Research article

    The human mineralocorticoid receptor (MR) is one of the main components of the renin-angiotensin-aldosterone system (RAAS), the system that regulates the body exchange of water and sodium. The evolutionary ori...

    Authors: Metaxia Vlassi, Katharina Brauns and Miguel A Andrade-Navarro

    Citation: BMC Structural Biology 2013 13:17

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  40. Content type: Research article

    Persistent organic pollutants (POPs) are persistent in the environment after release from industrial compounds, combustion productions or pesticides. The exposure of POPs has been related to various reproducti...

    Authors: Xian Jin Xu, Ji Guo Su, Anna Rita Bizzarri, Salvatore Cannistraro, Ming Liu, Yi Zeng, Wei Zu Chen and Cun Xin Wang

    Citation: BMC Structural Biology 2013 13:16

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  41. Content type: Research article

    The arginine of the D/E/NRY motif in Rhodopsin family G protein-coupled receptors (GPCRs) is conserved in 96% of these proteins. In some GPCRs, this arginine in transmembrane 3 can form a salt bridge with an a...

    Authors: Margaret M Pruitt, Monica H Lamm and Clark R Coffman

    Citation: BMC Structural Biology 2013 13:15

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  42. Content type: Research article

    Mutation of amino acid sequences in a protein may have diverse effects on its structure and function. Point mutations of even a single amino acid residue in the helices of the non-redundant database may lead t...

    Authors: Nicholus Bhattacharjee and Parbati Biswas

    Citation: BMC Structural Biology 2013 13:9

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2017 Journal Metrics

  • Citation Impact
    1.308 - 2-year Impact Factor
    1.609 - 5-year Impact Factor
    0.643 - Source Normalized Impact per Paper (SNIP)
    1.024 - SCImago Journal Rank (SJR)


    Social Media Impact
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