Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 18 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 18 (2019)

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Research Articles

Article
Studying the collective motions of the adenosine A2A receptor as a result of ligand binding using principal component analysis
Marlet Martínez-Archundia, José Correa-Basurto, Sarita Montaño & Jorge L. Rosas-Trigueros
Pages: 4685-4700
Published online: 24 Jan 2019
AbstractforStudying the collective motions of the adenosine A2A receptor as a result of ligand binding using principal component analysis | Full Text | References | PDF (4.1 MB) | EPUB | Supplemental
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Open Access
Article
Structural and energetic basis for the inhibitory selectivity of both catalytic domains of dimeric HDAC6
Yudibeth Sixto-López, Martiniano Bello & José Correa-Basurto
Pages: 4701-4720
Published online: 10 Feb 2019
AbstractforStructural and energetic basis for the inhibitory selectivity of both catalytic domains of dimeric HDAC6 | Full Text | References | PDF (5.6 MB) | EPUB | Supplemental
  • 474 Views
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Article
Pharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7
Chhedi Lal Gupta, Mohd. Babu Khan, Dinakara Rao Ampasala, Salman Akhtar, Upendra Nath Dwivedi & Preeti Bajpai
Pages: 4721-4736
Published online: 21 Jan 2019
AbstractforPharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7 | Full Text | References | PDF (3 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
Fluorescence modulation of excited state intramolecular proton transfer (ESIPT) probe 3-formyl-4-hydroxy benzoic acid encapsulated in the protein binding domain of serum albumins: a combined spectroscopic and molecular docking study
Mostofa Ataur Rohman, Kundan Saha & Sivaprasad Mitra
Pages: 4737-4746
Published online: 24 Jan 2019
First Page PreviewforFluorescence modulation of excited state intramolecular proton transfer (ESIPT) probe 3-formyl-4-hydroxy benzoic acid encapsulated in the protein binding domain of serum albumins: a combined spectroscopic and molecular docking study | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Research Articles

Article
Predictive models for designing potent tyrosine kinase inhibitors in chronic myeloid leukemia for understanding its molecular mechanism of resistance by molecular docking and dynamics simulations
Anu R. Melge, Lekshmi G. Kumar, Pavithran K, Shantikumar V. Nair, Manzoor K & Gopi Mohan C
Pages: 4747-4766
Published online: 22 Feb 2019
AbstractforPredictive models for designing potent tyrosine kinase inhibitors in chronic myeloid leukemia for understanding its molecular mechanism of resistance by molecular docking and dynamics simulations | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 417 Views
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Article
In silico mutagenesis: decreasing the immunogenicity of botulinum toxin type A
Stanley Evander Emeltan Tjoa, Yoanes Maria Vianney & Sulistyo Emantoko Dwi Putra
Pages: 4767-4778
Published online: 16 Jan 2019
AbstractforIn silico mutagenesis: decreasing the immunogenicity of botulinum toxin type A | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 275 Views
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Article
Deciphering foot-and-mouth disease (FMD) virus–host tropism
Indra Singh, Rajib Deb, Sanjeev Kumar, Rani Singh, Jerome Andonissamy, Shuchi Smita, Gyanendra Singh Sengar, Rajiv Kumar, Krishna Kumar Ojha, Nihar Ranjan Sahoo, S Murali, Rejani Chandran, Radhakrishnan V Nair, S B Lal, Dwijesh Chandra Mishra & Anil Rai
Pages: 4779-4789
Published online: 07 Feb 2019
AbstractforDeciphering foot-and-mouth disease (FMD) virus–host tropism | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
Structural insights into ligand binding features of dual FABP4/5 inhibitors by molecular dynamics simulations
Wenzhen Wu, Lishuai Han, Chaoxin Wang, Xiaoan Wen, Hongbin Sun & Haoliang Yuan
Pages: 4790-4800
Published online: 24 Jan 2019
AbstractforStructural insights into ligand binding features of dual FABP4/5 inhibitors by molecular dynamics simulations | Full Text | References | PDF (2.4 MB) | EPUB
  • 340 Views
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Letter to the Editors

Letter
Inhibition of programmed cell death protein ligand-1 (PD-L1) by benzyl ether derivatives: analyses of conformational change, molecular recognition and binding free energy
Xin Sun, Li Liang, Jinke Gu, Wei Zhuo, Xiao Yan, Tao Xie, Zhixiang Wu, Xinyu Liu, Xiaojun Gou, Wei Liu, Gang He, Ya Gan, Shan Chang, Hubing Shi & Jianping Hu
Pages: 4801-4812
Published online: 24 Jan 2019
First Page PreviewforInhibition of programmed cell death protein ligand-1 (PD-L1) by benzyl ether derivatives: analyses of conformational change, molecular recognition and binding free energy | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Letter
Molecular dynamics simulation studies on influenza A virus H5N1 complexed with sialic acid and fluorinated sialic acid
R. A. Jeyaram, T. R. K. Priyadarzini, C. Anu Radha, N. R. Siva Shanmugam, C. Ramakrishnan, M. Michael Gromiha & K. Veluraja
Pages: 4813-4824
Published online: 22 Feb 2019
AbstractforMolecular dynamics simulation studies on influenza A virus H5N1 complexed with sialic acid and fluorinated sialic acid | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Research Articles

Article
Computational approach to suggest a new multi-target-directed ligand as a potential medication for Alzheimer’s disease
Mahboobeh Eslami, Navid Nezafat, Manica Negahdaripour & Younes Ghasemi
Pages: 4825-4839
Published online: 28 Jan 2019
AbstractforComputational approach to suggest a new multi-target-directed ligand as a potential medication for Alzheimer’s disease | Full Text | References | PDF (2.9 MB) | EPUB
  • 396 Views
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Article
Exploring the cause of the inhibitor 4AX attaching to binding site disrupting protein tyrosine phosphatase 4A1 trimerization by molecular dynamic simulation
Li Wei-Ya, Duan Yu-Qing, Ma Yang-Chun, Lu Xin-Hua, Ma Ying & Run-Ling Wang
Pages: 4840-4851
Published online: 31 Jan 2019
AbstractforExploring the cause of the inhibitor 4AX attaching to binding site disrupting protein tyrosine phosphatase 4A1 trimerization by molecular dynamic simulation | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 335 Views
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Article
Comparative prediction of binding affinity of Hydroxyurea anti-cancer to boron nitride and carbon nanotubes as smart targeted drug delivery vehicles
Azam Mortazavifar, Heidar Raissi & Mahnaz Shahabi
Pages: 4852-4862
Published online: 05 Feb 2019
AbstractforComparative prediction of binding affinity of Hydroxyurea anti-cancer to boron nitride and carbon nanotubes as smart targeted drug delivery vehicles | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 356 Views
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Article
Elucidating the chemical and biochemical applications of Citrus sinensis-mediated silver nanocrystal
Nurunnesa Siddiqui, Abdulla Al Masum, Md. Raihan Uddin, Sukhendu Mandal, Mohana Sengupta, Md. Maidul Islam & Subrata Mukhopadhyay
Pages: 4863-4874
Published online: 16 Jan 2019
AbstractforElucidating the chemical and biochemical applications of Citrus sinensis-mediated silver nanocrystal | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 149 Views
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Letter to the Editor

Letter
Reactive oxygen species generated by titanium oxide nanoparticles stimulate the hemoglobin denaturation and cytotoxicity against human lymphocyte cell
Fakhteh Aliakbari, Sara Haji Hosseinali, Ziba Khalili Sarokhalil, Koorosh Shahpasand, Ali Akbar Saboury, Keivan Akhtari & Mojtaba Falahati
Pages: 4875-4881
Published online: 10 Feb 2019
First Page PreviewforReactive oxygen species generated by titanium oxide nanoparticles stimulate the hemoglobin denaturation and cytotoxicity against human lymphocyte cell | Full Text | References | PDF (1 MB) | EPUB
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