Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 7 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 7 (2019)

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Research Article

Article
Insights into the structure–function relationship of brown plant hopper resistance protein, Bph14 of rice plant: a computational structural biology approach
Manoj Kumar Gupta, Ramakrishna Vadde, Ravindra Donde, Gayatri Gouda, Jitendra Kumar, Subhashree Nayak, Mayabini Jena & Lambodar Behera
Pages: 1649-1665
Published online: 02 May 2018
AbstractforInsights into the structure–function relationship of brown plant hopper resistance protein, Bph14 of rice plant: a computational structural biology approach | Full Text | References | PDF (6.2 MB) | EPUB
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Article
Diffusional interaction behavior of NSAIDs in lipid bilayer membrane using molecular dynamics (MD) simulation: Aspirin and Ibuprofen
Gholamhossein Sodeifian & Fariba Razmimanesh
Pages: 1666-1684
Published online: 10 May 2018
AbstractforDiffusional interaction behavior of NSAIDs in lipid bilayer membrane using molecular dynamics (MD) simulation: Aspirin and Ibuprofen | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 325 Views
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Article
Identification of avian vasotocin receptor subtype-specific antagonists involved in the stress response of the chicken, Gallus gallus
Seong W. Kang, Srinivas Jayanthi, Gurueswar Nagarajan, Thallapuranam Krishnaswamy Suresh Kumar & Wayne J. Kuenzel
Pages: 1685-1699
Published online: 17 May 2018
AbstractforIdentification of avian vasotocin receptor subtype-specific antagonists involved in the stress response of the chicken, Gallus gallus | Full Text | References | PDF (2.7 MB) | EPUB
  • 180 Views
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Article
In silico identification and screening of CYP24A1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis
John Marshal Jayaraj, Gopinath Krishnasamy, Jung-Kul Lee & Karthikeyan Muthusamy
Pages: 1700-1714
Published online: 04 May 2018
AbstractforIn silico identification and screening of CYP24A1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis | Full Text | References | PDF (5.7 MB) | EPUB | Supplemental
  • 365 Views
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Article
Computational insights into the interaction of small molecule inhibitors with HRI kinase domain
Sourabh Palrecha, Dushant Lakade, Abhijeet Kulkarni, Jayanta K. Pal & Manali Joshi
Pages: 1715-1723
Published online: 07 May 2018
AbstractforComputational insights into the interaction of small molecule inhibitors with HRI kinase domain | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 446 Views
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Article
Exploring the interactional details between aldose reductase (AKR1B1) and 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole-5-acetic acid through molecular dynamics simulations
Jiu-Yu Zhan, Ke Ma, Qing-Chuan Zheng, Guang-Hui Yang & Hong-Xing Zhang
Pages: 1724-1735
Published online: 30 May 2018
AbstractforExploring the interactional details between aldose reductase (AKR1B1) and 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole-5-acetic acid through molecular dynamics simulations | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 356 Views
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Article
Identification of some novel pyrazolo[1,5-a]pyrimidine derivatives as InhA inhibitors through pharmacophore-based virtual screening and molecular docking
Palmi Modi, Shivani Patel & Mahesh T. Chhabria
Pages: 1736-1749
Published online: 04 May 2018
AbstractforIdentification of some novel pyrazolo[1,5-a]pyrimidine derivatives as InhA inhibitors through pharmacophore-based virtual screening and molecular docking | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
  • 290 Views
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Article
Novel coumarin derivatives as potent acetylcholinesterase inhibitors: insight into efficacy, mode and site of inhibition
Prayasee Baruah, Grace Basumatary, Semen O. Yesylevskyy, Kripamoy Aguan, Ghanashyam Bez & Sivaprasad Mitra
Pages: 1750-1765
Published online: 07 May 2018
AbstractforNovel coumarin derivatives as potent acetylcholinesterase inhibitors: insight into efficacy, mode and site of inhibition | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 565 Views
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Article
Dynamics and structural stability effects of germline PTEN mutations associated with cancer versus autism phenotypes
Iris Nira Smith, Stetson Thacker, Ritika Jaini & Charis Eng
Pages: 1766-1782
Published online: 14 May 2018
AbstractforDynamics and structural stability effects of germline PTEN mutations associated with cancer versus autism phenotypes | Full Text | References | PDF (6.8 MB) | EPUB | Supplemental
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Article
Multiple e-pharmacophore modelling pooled with high-throughput virtual screening, docking and molecular dynamics simulations to discover potential inhibitors of Plasmodium falciparum lactate dehydrogenase (PfLDH)
Shalini Saxena, Laxman Durgam & Lalitha Guruprasad
Pages: 1783-1799
Published online: 14 May 2018
AbstractforMultiple e-pharmacophore modelling pooled with high-throughput virtual screening, docking and molecular dynamics simulations to discover potential inhibitors of Plasmodium falciparum lactate dehydrogenase (PfLDH) | Full Text | References | PDF (4.8 MB) | EPUB
  • 441 Views
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Article
Dynamic structure based pharmacophore modeling of the Acetylcholinesterase reveals several potential inhibitors
Fereshteh Shiri, Somayeh Pirhadi & Jahan B. Ghasemi
Pages: 1800-1812
Published online: 18 May 2018
AbstractforDynamic structure based pharmacophore modeling of the Acetylcholinesterase reveals several potential inhibitors | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 512 Views
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Article
Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)
Taj Mohammad, Faez Iqbal Khan, Kevin A. Lobb, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan
Pages: 1813-1829
Published online: 24 May 2018
AbstractforIdentification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4) | Full Text | References | PDF (7.6 MB) | EPUB | Supplemental
  • 644 Views
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Article
Benzothiazole analogs as potential anti-TB agents: computational input and molecular dynamics
Katharigatta N. Venugopala, Mohammed A. Khedr, Melendhran Pillay, Susanta K. Nayak, Sandeep Chandrashekharappa, Bandar E. Aldhubiab, Sree Harsha, Mahesh Attimard & Bharti Odhav
Pages: 1830-1842
Published online: 16 May 2018
AbstractforBenzothiazole analogs as potential anti-TB agents: computational input and molecular dynamics | Full Text | References | PDF (4.2 MB) | EPUB
  • 330 Views
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Article
Cooperative hydrogen bonds and mobility of the non-aromatic ring as selectivity determinants for human acetylcholinesterase to similar anti-Alzheimer’s galantaminics: a computational study
Rafael E.O. Rocha & Leonardo H.F. Lima
Pages: 1843-1856
Published online: 17 May 2018
AbstractforCooperative hydrogen bonds and mobility of the non-aromatic ring as selectivity determinants for human acetylcholinesterase to similar anti-Alzheimer’s galantaminics: a computational study | Full Text | References | PDF (3 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
Oxidative DNA damage is associated more with genome accessibility than spatial positioning in the nucleus
Gang Xue, Xin-Yi Chu & Hong-Yu Zhang
Pages: 1857-1862
Published online: 07 May 2018
First Page PreviewforOxidative DNA damage is associated more with genome accessibility than spatial positioning in the nucleus | Full Text | References | PDF (755.1 KB) | EPUB | Supplemental
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Research Article

Article
New tailored substituted benzothiazole Schiff base Cu(II)/Zn(II) antitumor drug entities: effect of substituents on DNA binding profile, antimicrobial and cytotoxic activity
Siffeen Zehra, Mohammad Shavez Khan, Iqbal Ahmad & Farukh Arjmand
Pages: 1863-1879
Published online: 07 May 2018
AbstractforNew tailored substituted benzothiazole Schiff base Cu(II)/Zn(II) antitumor drug entities: effect of substituents on DNA binding profile, antimicrobial and cytotoxic activity | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 503 Views
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Review Article

Review Article
Atomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons
Ol’ha O. Brovarets’ & Dmytro M. Hovorun
Pages: 1880-1907
Published online: 17 May 2018
AbstractforAtomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons | Full Text | References | PDF (13.3 MB) | EPUB
  • 308 Views
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Research Article

Article
Effects of cation charges on the binding of stabilizers with human telomere and TERRA G-quadruplexes
Zhiguo Wang, Jianfeng Li & Jun-Ping Liu
Pages: 1908-1921
Published online: 28 May 2018
AbstractforEffects of cation charges on the binding of stabilizers with human telomere and TERRA G-quadruplexes | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
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Corrigendum

Correction
Corrigendum
Page: i
Published online: 13 Oct 2018
CitationforCorrigendum | Full Text | PDF (98.7 KB) | EPUB
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