Journal of Biomolecular Structure and Dynamics, Volume 35, Issue 15 (2017)

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Journal of Biomolecular Structure and Dynamics, Volume 35, Issue 15 (2017)

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Research Articles

Article
Spectroscopic and molecular modeling approaches to investigate the binding of proton pump inhibitors to human serum albumin
Suma K. Pawar, Reeta Punith, Roopa S. Naik & J. Seetharamappa
Pages: 3205-3220
Published online: 18 Nov 2016
AbstractforSpectroscopic and molecular modeling approaches to investigate the binding of proton pump inhibitors to human serum albumin | Full Text | References | PDF (4.3 MB)
  • 228 Views
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Article
Evaluation of protein–ligand affinity prediction using steered molecular dynamics simulations
Noriaki Okimoto, Atsushi Suenaga & Makoto Taiji
Pages: 3221-3231
Published online: 07 Nov 2016
AbstractforEvaluation of protein–ligand affinity prediction using steered molecular dynamics simulations | Full Text | References | PDF (489.6 KB) | Supplemental
  • 679 Views
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Article
Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors
Daniel Gedder Silva, Josmar Rodrigues Rocha, Geraldo Rodrigues Sartori & Carlos Alberto Montanari
Pages: 3232-3249
Published online: 28 Nov 2016
AbstractforHighly predictive hologram QSAR models of nitrile-containing cruzain inhibitors | Full Text | References | PDF (2.9 MB) | Supplemental
  • 220 Views
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Article
Studying the interaction between three synthesized heterocyclic sulfonamide compounds with hemoglobin by spectroscopy and molecular modeling techniques
Samane Naeeminejad, Reza Assaran Darban, Sima Beigoli, Mohammad Reza Saberi & Jamshidkhan Chamani
Pages: 3250-3267
Published online: 10 Nov 2016
AbstractforStudying the interaction between three synthesized heterocyclic sulfonamide compounds with hemoglobin by spectroscopy and molecular modeling techniques | Full Text | References | PDF (2.1 MB)
  • 129 Views
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Article
Identification of novel acetylcholinesterase inhibitors through e-pharmacophore-based virtual screening and molecular dynamics simulations
Ruchi Malik, Bhanwar Singh Choudhary, Shubham Srivastava, Pakhuri Mehta & Manish Sharma
Pages: 3268-3284
Published online: 18 Nov 2016
AbstractforIdentification of novel acetylcholinesterase inhibitors through e-pharmacophore-based virtual screening and molecular dynamics simulations | Full Text | References | PDF (5.2 MB)
  • 327 Views
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Article
Multi-template homology-based structural model of L-2-haloacid dehalogenase (DehL) from Rhizobium sp. RC1
Aliyu Adamu, Mohd Shahir Shamsir, Roswanira Abdul Wahab, Sepideh Parvizpour & Fahrul Huyop
Pages: 3285-3296
Published online: 21 Nov 2016
AbstractforMulti-template homology-based structural model of L-2-haloacid dehalogenase (DehL) from Rhizobium sp. RC1 | Full Text | References | PDF (3.9 MB)
  • 144 Views
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Article
Casting the critical regions in nucleotide binding oligomerization domain 2 protein: a signature mediated structural dynamics approach
P. Raghuraman, R. Jesu Jaya Sudan, J. Lesitha Jeeva Kumari & C. Sudandiradoss
Pages: 3297-3315
Published online: 16 Nov 2016
AbstractforCasting the critical regions in nucleotide binding oligomerization domain 2 protein: a signature mediated structural dynamics approach | Full Text | References | PDF (3.3 MB) | Supplemental
  • 106 Views
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Article
Molecular modeling, dynamics studies and density functional theory approaches to identify potential inhibitors of SIRT4 protein from Homo sapiens : a novel target for the treatment of type 2 diabetes
Sanjay K. Choubey, Dhamodharan Prabhu, Mutharasappan Nachiappan, Jayshree Biswal & Jeyaraman Jeyakanthan
Pages: 3316-3329
Published online: 18 Nov 2016
AbstractforMolecular modeling, dynamics studies and density functional theory approaches to identify potential inhibitors of SIRT4 protein from Homo sapiens : a novel target for the treatment of type 2 diabetes | Full Text | References | PDF (7.1 MB)
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Article
Copper(II), cobalt(II) and nickel(II) complexes of lapachol: synthesis, DNA interaction, and cytotoxicity
Leila Tabrizi, Faranak Talaie & Hossein Chiniforoshan
Pages: 3330-3341
Published online: 26 Dec 2016
AbstractforCopper(II), cobalt(II) and nickel(II) complexes of lapachol: synthesis, DNA interaction, and cytotoxicity | Full Text | References | PDF (1 MB) | Supplemental
  • 213 Views
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Article
Potential of mean force and molecular dynamics study on the transient interactions between α and β synuclein that drive inhibition of α-synuclein aggregation
Airy Sanjeev, Ravi Kumar Sahu & Venkata Satish Kumar Mattaparthi
Pages: 3342-3353
Published online: 21 Nov 2016
AbstractforPotential of mean force and molecular dynamics study on the transient interactions between α and β synuclein that drive inhibition of α-synuclein aggregation | Full Text | References | PDF (4 MB) | Supplemental
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Article
Molecular dynamics simulations of aptamer-binding reveal generalized allostery in thrombin
Jiajie Xiao & Freddie R. Salsbury (Jr)
Pages: 3354-3369
Published online: 29 Nov 2016
AbstractforMolecular dynamics simulations of aptamer-binding reveal generalized allostery in thrombin | Full Text | References | PDF (3.5 MB) | Supplemental
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Article
Effects of static magnetic fields on the structure, polymerization, and bioelectric of tubulin assemblies
Sarah Mousavidoust, Hamid Mobasheri & Gholam Hossein Riazi
Pages: 3370-3383
Published online: 28 Nov 2016
AbstractforEffects of static magnetic fields on the structure, polymerization, and bioelectric of tubulin assemblies | Full Text | References | PDF (4.5 MB) | Supplemental
  • 210 Views
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Article
DNA minor groove electrostatic potential: influence of sequence-specific transitions of the torsion angle gamma and deoxyribose conformations
M.Y. Zhitnikova & A.V. Shestopalova
Pages: 3384-3397
Published online: 16 Nov 2016
AbstractforDNA minor groove electrostatic potential: influence of sequence-specific transitions of the torsion angle gamma and deoxyribose conformations | Full Text | References | PDF (912.8 KB) | Supplemental
  • 157 Views
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Article
Whether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue
Ol’ha O. Brovarets’ & Horacio Pérez-Sánchez
Pages: 3398-3411
Published online: 26 Dec 2016
AbstractforWhether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue | Full Text | References | PDF (2.7 MB)
  • 117 Views
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Article
Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters
Anis Ahmad, Aiman Ahmad, Raja Sudhakar, Himani Varshney, Naidu Subbarao, Saba Ansari, Abdul Rauf & Asad U. Khan
Pages: 3412-3431
Published online: 28 Nov 2016
AbstractforDesigning, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters | Full Text | References | PDF (1.3 MB) | Supplemental
  • 414 Views
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