Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 4 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 4 (2018)

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Research Articles

Article
Hydroxy methoxy benzaldehyde from Sesbania grandilfora inhibits the advanced glycation end products (AGEs)-mediated fibrillation in hemoglobin
G. Prasanna, N. Hari & N.T. Saraswathi
Pages: 819-829
Published online: 20 Mar 2017
AbstractforHydroxy methoxy benzaldehyde from Sesbania grandilfora inhibits the advanced glycation end products (AGEs)-mediated fibrillation in hemoglobin | Full Text | References | PDF (2.5 MB)
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Article
Molecular dynamics simulation integrating the inhibition kinetics of hydroxysafflor yellow A on α-glucosidase
Yingying Xu, Jinhyuk Lee, Yong-Doo Park, Jun-Mo Yang, Jimin Zheng & Qian Zhang
Pages: 830-840
Published online: 15 Mar 2017
AbstractforMolecular dynamics simulation integrating the inhibition kinetics of hydroxysafflor yellow A on α-glucosidase | Full Text | References | PDF (2 MB)
  • 289 Views
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Article
7,8-benzoflavone binding to human cytochrome P450 3A4 reveals complex fluorescence quenching, suggesting binding at multiple protein sites
Glenn A. Marsch, Benjamin T. Carlson & F. Peter Guengerich
Pages: 841-860
Published online: 20 Mar 2017
Abstractfor7,8-benzoflavone binding to human cytochrome P450 3A4 reveals complex fluorescence quenching, suggesting binding at multiple protein sites | Full Text | References | PDF (1.4 MB) | Supplemental
  • 252 Views
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Article
Conserved charged amino acids are key determinants for fatty acid binding proteins (FABPs)-membrane interactions. A multi-methodological computational approach
Fernando Zamarreño, Alejandro Giorgetti, María Julia Amundarain, Juan Francisco Viso, Betina Córsico & Marcelo D. Costabel
Pages: 861-877
Published online: 16 Mar 2017
AbstractforConserved charged amino acids are key determinants for fatty acid binding proteins (FABPs)-membrane interactions. A multi-methodological computational approach | Full Text | References | PDF (5.9 MB) | Supplemental
  • 140 Views
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Article
Dynamics of the active site loops in catalyzing aminoacylation reaction in seryl and histidyl tRNA synthetases
Saheb Dutta, Soumya Kundu, Amrita Saha & Nilashis Nandi
Pages: 878-892
Published online: 20 Mar 2017
AbstractforDynamics of the active site loops in catalyzing aminoacylation reaction in seryl and histidyl tRNA synthetases | Full Text | References | PDF (2.5 MB) | Supplemental
  • 192 Views
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Article
Effect of lipophilicity of amylamine and amylglycine ligands on biological activity of new anticancer cisplatin analog
Fatemeh Safa Shams Abyaneh, Mahboube Eslami Moghadam, Moayad Hossaini Sadr & Adeleh Divsalar
Pages: 893-905
Published online: 26 May 2017
AbstractforEffect of lipophilicity of amylamine and amylglycine ligands on biological activity of new anticancer cisplatin analog | Full Text | References | PDF (900.2 KB) | Supplemental
  • 141 Views
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Article
Functional elucidation of hypothetical proteins for their indispensable roles toward drug designing targets from Helicobacter pylori strain HPAG1
Gagandeep Singh & Vikram Singh
Pages: 906-918
Published online: 24 Apr 2017
AbstractforFunctional elucidation of hypothetical proteins for their indispensable roles toward drug designing targets from Helicobacter pylori strain HPAG1 | Full Text | References | PDF (4.3 MB) | Supplemental
  • 263 Views
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Article
Development of oxidovanadium and oxido-peroxido vanadium-based artificial DNA nucleases via multi spectroscopic investigations and theoretical simulation of DNA binding
Eshita Palmajumder, Nayim Sepay & Kalyan K. Mukherjea
Pages: 919-927
Published online: 28 Mar 2017
AbstractforDevelopment of oxidovanadium and oxido-peroxido vanadium-based artificial DNA nucleases via multi spectroscopic investigations and theoretical simulation of DNA binding | Full Text | References | PDF (2.3 MB)
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Article
Interaction of iron nanoparticles with nervous system: an in vitro study
Gelare Hajsalimi, Saba Taheri, Farshad Shahi, Farnoosh Attar, Hosein Ahmadi & Mojtaba Falahati
Pages: 928-937
Published online: 10 Apr 2017
AbstractforInteraction of iron nanoparticles with nervous system: an in vitro study | Full Text | References | PDF (1.3 MB)
  • 216 Views
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Article
HDAC inhibitors show differential epigenetic regulation and cell survival strategies on p53 mutant colon cancer cells
Mahalakshmi R.Husayn Ahmed P.Vijayalakshmi Mahadevan
Pages: 938-955
Published online: 28 Mar 2017
AbstractforHDAC inhibitors show differential epigenetic regulation and cell survival strategies on p53 mutant colon cancer cells | Full Text | References | PDF (5.1 MB)
  • 467 Views
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Article
Structure of the carboxypeptidase B complex with N-sulfamoyl-L-phenylalanine – a transition state analog of non-specific substrate
Valery Akparov, Vladimir Timofeev, Ilyas Khaliullin, Vytas Švedas & Inna Kuranova
Pages: 956-965
Published online: 11 Apr 2017
AbstractforStructure of the carboxypeptidase B complex with N-sulfamoyl-L-phenylalanine – a transition state analog of non-specific substrate | Full Text | References | PDF (2.3 MB)
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Article
In silico prediction of drug resistance due to S247R mutation of Influenza H1N1 neuraminidase protein
Rahul Shubhra Mandal, Samiran Panda & Santasabuj Das
Pages: 966-980
Published online: 10 Apr 2017
AbstractforIn silico prediction of drug resistance due to S247R mutation of Influenza H1N1 neuraminidase protein | Full Text | References | PDF (4.7 MB) | Supplemental
  • 324 Views
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Article
Insight into binding mechanisms of inhibitors MKP56, MKP73, MKP86, and MKP97 to HIV-1 protease by using molecular dynamics simulation
Shuhua Shi, Shaolong Zhang & Qinggang Zhang
Pages: 981-992
Published online: 29 Mar 2017
AbstractforInsight into binding mechanisms of inhibitors MKP56, MKP73, MKP86, and MKP97 to HIV-1 protease by using molecular dynamics simulation | Full Text | References | PDF (3.5 MB)
  • 218 Views
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Article
Biochemical changes induced by grape seed extract and low level laser therapy administration during intraoral wound healing in rat liver: an experimental and in silico study
Mehmet Erman Erdemli, Ramin Ekhteiari Salmas, Serdar Durdagi, Hasan Akgul, Mehmet Demirkol, Zeynep Aksungur & Zeliha Selamoglu
Pages: 993-1008
Published online: 05 Apr 2017
AbstractforBiochemical changes induced by grape seed extract and low level laser therapy administration during intraoral wound healing in rat liver: an experimental and in silico study | Full Text | References | PDF (2.9 MB) | Supplemental
  • 295 Views
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Article
A simulation investigation on interaction mechanism between Ebola nucleoprotein and VP35 peptide
Jing-Na Ding, Yan-Jun Zhang, Hui Zhong, Cheng-Cheng Ao & Ju-Guang Han
Pages: 1009-1028
Published online: 10 Apr 2017
AbstractforA simulation investigation on interaction mechanism between Ebola nucleoprotein and VP35 peptide | Full Text | References | PDF (12.7 MB) | Supplemental
  • 233 Views
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Article
Favored and less favored codon–anticodon duplexes arising from the GC codon family box encoding for alanine: some computational perspectives
Martina Devi & R.H. Duncan Lyngdoh
Pages: 1029-1049
Published online: 10 Apr 2017
AbstractforFavored and less favored codon–anticodon duplexes arising from the GC codon family box encoding for alanine: some computational perspectives | Full Text | References | PDF (1.7 MB) | Supplemental
  • 112 Views
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Article
Complexes of DNA bases and Watson–Crick base pairs interaction with neutral silver Agn (n = 8, 10, 12) clusters: a DFT and TDDFT study
Ruby Srivastava
Pages: 1050-1062
Published online: 10 Apr 2017
AbstractforComplexes of DNA bases and Watson–Crick base pairs interaction with neutral silver Agn (n = 8, 10, 12) clusters: a DFT and TDDFT study | Full Text | References | PDF (1.9 MB) | Supplemental
  • 309 Views
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Article
Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model
Ebrahim Azarhazin, Mohammad Izadyar & Mohammad Reza Housaindokht
Pages: 1063-1074
Published online: 09 Apr 2017
AbstractforMolecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model | Full Text | References | PDF (1.8 MB) | Supplemental
  • 388 Views
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Article
The proteinopathy of D169G and K263E mutants at the RNA Recognition Motif (RRM) domain of tar DNA-binding protein (tdp43) causing neurological disorders: A computational study
Vishwambhar Vishnu Bhandare & Amutha Ramaswamy
Pages: 1075-1093
Published online: 07 Apr 2017
AbstractforThe proteinopathy of D169G and K263E mutants at the RNA Recognition Motif (RRM) domain of tar DNA-binding protein (tdp43) causing neurological disorders: A computational study | Full Text | References | PDF (5.4 MB) | Supplemental
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