Journal of Biomolecular Structure and Dynamics, Volume 35, Issue 1 (2017)

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Journal of Biomolecular Structure and Dynamics, Volume 35, Issue 1 (2017)

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Research Articles

Article
Structural basis to characterise transactivation domain of BRCA1
Lumbini R. Yadav, Mahamaya N. Biswal, M.V. Hosur, Nachimuthu Senthil Kumar & Ashok K. Varma
Pages: 1-7
Published online: 01 Mar 2016
AbstractforStructural basis to characterise transactivation domain of BRCA1 | Full Text | References | PDF (485.6 KB) | Supplemental
  • 258 Views
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Article
Spectroscopic investigations on the binding of Pyronin Y to human serum albumin
Abdullah Salci & Mahmut Toprak
Pages: 8-16
Published online: 17 Feb 2016
AbstractforSpectroscopic investigations on the binding of Pyronin Y to human serum albumin | Full Text | References | PDF (846 KB)
  • 453 Views
  • 28 CrossRef citations
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Article
In silico approach to ascertain the calcium dependent role of Plasmodium falciparum SERA5
C. N. Rahul, K. Shiva Krishna, Atul P. Pawar & Vidya Rajesh
Pages: 17-25
Published online: 04 Apr 2016
AbstractforIn silico approach to ascertain the calcium dependent role of Plasmodium falciparum SERA5 | Full Text | References | PDF (942.1 KB)
  • 136 Views
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Article
Molecular modelling, synthesis and biological evaluation of peptide inhibitors as anti-angiogenic agent targeting neuropilin-1 for anticancer application
Ezatul E. Kamarulzaman, Régis Vanderesse, Amirah M. Gazzali, Muriel Barberi-Heyob, Cédric Boura, Céline Frochot, Omar Shawkataly, André Aubry & Habibah A. Wahab
Pages: 26-45
Published online: 23 May 2016
AbstractforMolecular modelling, synthesis and biological evaluation of peptide inhibitors as anti-angiogenic agent targeting neuropilin-1 for anticancer application | Full Text | References | PDF (1.6 MB) | Supplemental
  • 540 Views
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Article
Insight into the interaction of antitubercular and anticancer compound clofazimine with human serum albumin: spectroscopy and molecular modelling
Mohammad Rehan Ajmal, Nida Zaidi, Parvez Alam, Saima Nusrat, Mohd Khursheed Siddiqi, Gamal Badr, Mohamed H. Mahmoud & Rizwan Hasan Khan
Pages: 46-57
Published online: 20 May 2016
AbstractforInsight into the interaction of antitubercular and anticancer compound clofazimine with human serum albumin: spectroscopy and molecular modelling | Full Text | References | PDF (608.1 KB) | Supplemental
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Article
Identification of novel natural inhibitor for NorM – a multidrug and toxic compound extrusion transporter – an insilico molecular modeling and simulation studies
Manish Kesherwani, M. Michael Gromiha, Kazuhiko Fukui & Devadasan Velmurugan
Pages: 58-77
Published online: 20 May 2016
AbstractforIdentification of novel natural inhibitor for NorM – a multidrug and toxic compound extrusion transporter – an insilico molecular modeling and simulation studies | Full Text | References | PDF (1.4 MB) | Supplemental
  • 458 Views
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Article
Interleukin-11 binds specific EF-hand proteins via their conserved structural motifs
Alexei S. Kazakov, Andrei S. Sokolov, Alisa A. Vologzhannikova, Maria E. Permyakova, Polina A. Khorn, Ramis G. Ismailov, Konstantin A. Denessiouk, Alexander I. Denesyuk, Victoria A. Rastrygina, Viktoriia E. Baksheeva, Evgeni Yu. Zernii, Dmitry V. Zinchenko, Vladimir V. Glazatov, Vladimir N. Uversky, Tajib A. Mirzabekov, Eugene A. Permyakov & Sergei E. Permyakov
Pages: 78-91
Published online: 08 Mar 2016
AbstractforInterleukin-11 binds specific EF-hand proteins via their conserved structural motifs | Full Text | References | PDF (704.2 KB) | Supplemental
  • 384 Views
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Article
Probing the interaction between cHAVc3 peptide and the EC1 domain of E-cadherin using NMR and molecular dynamics simulations
Ahmed Alaofi, Elinaz Farokhi, Vivitri D. Prasasty, Asokan Anbanandam, Krzysztof Kuczera & Teruna J. Siahaan
Pages: 92-104
Published online: 12 Apr 2016
AbstractforProbing the interaction between cHAVc3 peptide and the EC1 domain of E-cadherin using NMR and molecular dynamics simulations | Full Text | References | PDF (701.9 KB)
  • 221 Views
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Article
Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop
Faez Iqbal Khan, Mohd. Aamir, Dong-Qing Wei, Faizan Ahmad & Md. Imtaiyaz Hassan
Pages: 105-118
Published online: 12 Apr 2016
AbstractforMolecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop | Full Text | References | PDF (1.4 MB)
  • 324 Views
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Article
Loop-driven conformational transition between the alternative and collapsed form of prethrombin-2: targeted molecular dynamics study
Sangwook Wu
Pages: 119-127
Published online: 29 Jul 2016
AbstractforLoop-driven conformational transition between the alternative and collapsed form of prethrombin-2: targeted molecular dynamics study | Full Text | References | PDF (790.8 KB)
  • 151 Views
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Article
Immunomodulation mediated through Leishmania donovani protein disulfide isomerase by eliciting CD8+ T-cell in cured visceral leishmaniasis subjects and identification of its possible HLA class-1 restricted T-cell epitopes
Ajay Amit, Manas R. Dikhit, Vijay Mahantesh, Rajesh Chaudhary, Ashish Kumar Singh, Ashu Singh, Shubhankar Kumar Singh, V.N.R. Das, Krishna Pandey, Vahab Ali, Shyam Narayan, Ganesh C. Sahoo, Pradeep Das & Sanjiva Bimal
Pages: 128-140
Published online: 12 Apr 2016
AbstractforImmunomodulation mediated through Leishmania donovani protein disulfide isomerase by eliciting CD8+ T-cell in cured visceral leishmaniasis subjects and identification of its possible HLA class-1 restricted T-cell epitopes | Full Text | References | PDF (650.7 KB)
  • 205 Views
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Article
Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation
Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar & Vijay Kumar Prajapati
Pages: 141-158
Published online: 04 Apr 2016
AbstractforFebrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation | Full Text | References | PDF (848.4 KB) | Supplemental
  • 922 Views
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Article
Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA
Esra Karakas, Cyntia Taveneau, Stéphane Bressanelli, Massimo Marchi, Bruno Robert & Stéphane Abel
Pages: 159-181
Published online: 21 Mar 2016
AbstractforDerivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA | Full Text | References | PDF (1.4 MB)
  • 534 Views
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Article
Molecular dynamics of sialic acid analogues complex with cholera toxin and DFT optimization of ethylene glycol-mediated zinc nanocluster conjugation
D. Jeya Sundara Sharmila & J. Jino Blessy
Pages: 182-206
Published online: 04 May 2016
AbstractforMolecular dynamics of sialic acid analogues complex with cholera toxin and DFT optimization of ethylene glycol-mediated zinc nanocluster conjugation | Full Text | References | PDF (2.4 MB)
  • 322 Views
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Article
Effects of low urea concentrations on protein-water interactions
Luisa A. Ferreira, Olga I. Povarova, Olga V. Stepanenko, Anna I. Sulatskaya, Pedro P. Madeira, Irina M. Kuznetsova, Konstantin K. Turoverov, Vladimir N. Uversky & Boris Y. Zaslavsky
Pages: 207-218
Published online: 15 Mar 2016
AbstractforEffects of low urea concentrations on protein-water interactions | Full Text | References | PDF (344 KB) | Supplemental
  • 341 Views
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Article
An anti-DNA antibody prefers damaged dsDNA over native
N.I. Akberova, A.A. Zhmurov, T.A. Nevzorova & R.I. Litvinov
Pages: 219-232
Published online: 11 May 2016
AbstractforAn anti-DNA antibody prefers damaged dsDNA over native | Full Text | References | PDF (490.4 KB) | Supplemental
  • 276 Views
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