Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 2 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 2 (2018)

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Research Articles

Article
Identification of novel hits as highly prospective dual agonists for mu and kappa opioid receptors: an integrated in silico approach
Indrani Bera, Mrinal Vishwas Marathe, Pavan V. Payghan & Nanda Ghoshal
Pages: 279-301
Published online: 16 Jan 2017
AbstractforIdentification of novel hits as highly prospective dual agonists for mu and kappa opioid receptors: an integrated in silico approach | Full Text | References | PDF (5.4 MB) | Supplemental
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Article
Effects of different force fields on the structural character of α synuclein β-hairpin peptide (35–56) in aqueous environment
Sangeeta Kundu
Pages: 302-317
Published online: 23 Jan 2017
AbstractforEffects of different force fields on the structural character of α synuclein β-hairpin peptide (35–56) in aqueous environment | Full Text | References | PDF (5.7 MB) | Supplemental
  • 369 Views
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Article
Molecular modeling and statistical analysis in the design of derivatives of human dipeptidyl peptidase IV
Alison L.E. Pereira, Gabriela B. dos Santos, Márcia S.F. Franco, Leonardo B. Federico, Carlos H.T.P. da Silva & Cleydson B.R. Santos
Pages: 318-334
Published online: 24 Jan 2017
AbstractforMolecular modeling and statistical analysis in the design of derivatives of human dipeptidyl peptidase IV | Full Text | References | PDF (2.9 MB)
  • 228 Views
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Article
Re-emergence of an orphan therapeutic target for the treatment of resistant prostate cancer – a thorough conformational and binding analysis for ROR-γ protein
Umar Ndagi, Ndumiso N. Mhlongo & Mahmoud E. Soliman
Pages: 335-350
Published online: 16 Jan 2017
AbstractforRe-emergence of an orphan therapeutic target for the treatment of resistant prostate cancer – a thorough conformational and binding analysis for ROR-γ protein | Full Text | References | PDF (2.4 MB)
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Article
Functional roles of magnesium binding to extracellular signal-regulated kinase 2 explored by molecular dynamics simulations and principal component analysis
Jianzhong Chen
Pages: 351-361
Published online: 09 Jan 2017
AbstractforFunctional roles of magnesium binding to extracellular signal-regulated kinase 2 explored by molecular dynamics simulations and principal component analysis | Full Text | References | PDF (3.1 MB)
  • 321 Views
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Article
Dynamics of fluoroquinolones induced resistance in DNA gyrase of Mycobacterium tuberculosis
Bharati Pandey, Sonam Grover, Chetna Tyagi, Sukriti Goyal, Salma Jamal, Aditi Singh, Jagdeep Kaur & Abhinav Grover
Pages: 362-375
Published online: 27 Jan 2017
AbstractforDynamics of fluoroquinolones induced resistance in DNA gyrase of Mycobacterium tuberculosis | Full Text | References | PDF (11 MB)
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Article
Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family
Yuri N. Chirgadze, Eugenia A. Boshkova, Kevin P. Battaile, Vitor G. Mendes, Robert Lam, Tiffany S.Y. Chan, Vladimir Romanov, Emil F. Pai & Nickolay Y. Chirgadze
Pages: 376-386
Published online: 16 Jan 2017
AbstractforCrystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family | Full Text | References | PDF (7 MB)
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Article
Underlying molecular interaction of bovine serum albumin and linezolid: a biophysical outlook
Amartya Roy, Paromita Seal, Jyotirmoy Sikdar, Sanghamitra Banerjee & Rajen Haldar
Pages: 387-397
Published online: 19 Jan 2017
AbstractforUnderlying molecular interaction of bovine serum albumin and linezolid: a biophysical outlook | Full Text | References | PDF (1.4 MB)
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Letter to the Editor

Letter
An insight into the binding of aceclofenac with bovine serum albumin at physiological condition: a spectroscopic and computational approach
Neeraj Dohare, Abbul Bashar Khan, Neha Maurya, Sonu Thakur, Fareeda Athar, Prashant Singh & Rajan Patel
Pages: 398-406
Published online: 24 Jan 2017
First Page PreviewforAn insight into the binding of aceclofenac with bovine serum albumin at physiological condition: a spectroscopic and computational approach | Full Text | References | PDF (1.6 MB) | Supplemental
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Research Articles

Article
Modulation in the conformational and stability attributes of the Alzheimer’s disease associated amyloid-beta mutants and their favorable stabilization by curcumin: molecular dynamics simulation analysis
Manika Awasthi, Swati Singh, Veda P. Pandey & Upendra N. Dwivedi
Pages: 407-422
Published online: 24 Jan 2017
AbstractforModulation in the conformational and stability attributes of the Alzheimer’s disease associated amyloid-beta mutants and their favorable stabilization by curcumin: molecular dynamics simulation analysis | Full Text | References | PDF (2.2 MB)
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Article
In search of AKT kinase inhibitors as anticancer agents: structure-based design, docking, and molecular dynamics studies of 2,4,6-trisubstituted pyridines
Pedro Josué Trejo-Soto, Alicia Hernández-Campos, Antonio Romo-Mancillas, José L. Medina-Franco & Rafael Castillo
Pages: 423-442
Published online: 10 Feb 2017
AbstractforIn search of AKT kinase inhibitors as anticancer agents: structure-based design, docking, and molecular dynamics studies of 2,4,6-trisubstituted pyridines | Full Text | References | PDF (10.7 MB) | Supplemental
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Article
Comprehensive analysis of the numbers, lengths and amino acid compositions of transmembrane helices in prokaryotic, eukaryotic and viral integral membrane proteins of high-resolution structure
Massoud Saidijam, Sonia Azizpour & Simon G. Patching
Pages: 443-464
Published online: 15 Feb 2017
AbstractforComprehensive analysis of the numbers, lengths and amino acid compositions of transmembrane helices in prokaryotic, eukaryotic and viral integral membrane proteins of high-resolution structure | Full Text | References | PDF (9.5 MB) | Supplemental
  • 773 Views
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Letter to the Editor

Letter
Probing the interaction mechanism of menthol with blood plasma proteins and its cytotoxicity activities
Daniel Pushparaju Yeggoni, Aparna Rachamallu, Shreya Dubey, Argha Mitra & Rajagopal Subramanyam
Pages: 465-474
Published online: 08 Mar 2017
First Page PreviewforProbing the interaction mechanism of menthol with blood plasma proteins and its cytotoxicity activities | Full Text | References | PDF (2.4 MB) | Supplemental
  • 139 Views
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Research Articles

Article
Salt-bridging effects on short amphiphilic helical structure and introducing sequence-based short beta-turn motifs
Danielle A. Guarracino, Kayla Gentile, Alec Grossman, Evan Li, Nader Refai, Joy Mohnot & Daniel King
Pages: 475-485
Published online: 08 Feb 2017
AbstractforSalt-bridging effects on short amphiphilic helical structure and introducing sequence-based short beta-turn motifs | Full Text | References | PDF (1.5 MB)
  • 238 Views
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Article
Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors
Saikiran Reddy Peddi, Sree Kanth Sivan & Vijjulatha Manga
Pages: 486-503
Published online: 01 Feb 2017
AbstractforMolecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors | Full Text | References | PDF (2.5 MB) | Supplemental
  • 547 Views
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Letter to the Editor

Letter
Assessment of binding properties of Actinomycin-D to 21nt DNA segment of hmgb1 gene promoter using spectroscopic and calorimetric techniques
Neelam Lohani, Himanshu Narayan Singh & Moganty R. Rajeswari
Pages: 504-511
Published online: 08 Feb 2017
First Page PreviewforAssessment of binding properties of Actinomycin-D to 21nt DNA segment of hmgb1 gene promoter using spectroscopic and calorimetric techniques | Full Text | References | PDF (1.3 MB)
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Research Articles

Article
Antibacterial combination therapy using Co3+, Cu2+, Zn2+ and Pd2+ complexes: Their calf thymus DNA binding studies
Fatemeh Khosravi & Hassan Mansouri-Torshizi
Pages: 512-531
Published online: 07 Feb 2017
AbstractforAntibacterial combination therapy using Co3+, Cu2+, Zn2+ and Pd2+ complexes: Their calf thymus DNA binding studies | Full Text | References | PDF (6.5 MB) | Supplemental
  • 344 Views
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Article
Cobalt (II) complex with novel unsymmetrical tetradentate Schiff base (ON) ligand: in vitro cytotoxicity studies of complex, interaction with DNA/protein, molecular docking studies, and antibacterial activity
Zahra Shokohi-Pour, Hossein Chiniforoshan, Mohammad R. Sabzalian, Seyed-Alireza Esmaeili & Amir Abbas Momtazi-borojeni
Pages: 532-549
Published online: 08 Mar 2017
AbstractforCobalt (II) complex with novel unsymmetrical tetradentate Schiff base (ON) ligand: in vitro cytotoxicity studies of complex, interaction with DNA/protein, molecular docking studies, and antibacterial activity | Full Text | References | PDF (4.1 MB)
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