Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 13 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 13 (2019)

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Research Article

Article
Supramolecular complex binding to G-quadruplex DNA: Berberine encapsulated by a planar side arm–tethered β-cyclodextrin
Soundrapandian Suganthi, Ramasamy Sivaraj, Paulraj Mosae Selvakumar & Israel V.M.V. Enoch
Pages: 3305-3313
Published online: 25 Nov 2018
AbstractforSupramolecular complex binding to G-quadruplex DNA: Berberine encapsulated by a planar side arm–tethered β-cyclodextrin | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
Structure of DNA obtained during the ab initio synthesis by Bst DNA polymerase in the presence of the nicking endonuclease from Bacillus stearothermophilus (Nt.BstNBI)
Valeriya N. Antipova, Zakhar V. Reveguk, Evgeny S. Kraynyukov & Nadezhda V. Zyrina
Pages: 3314-3321
Published online: 31 Dec 2018
AbstractforStructure of DNA obtained during the ab initio synthesis by Bst DNA polymerase in the presence of the nicking endonuclease from Bacillus stearothermophilus (Nt.BstNBI) | Full Text | References | PDF (1.6 MB) | EPUB
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Research Articles

Article
Investigation of the probable homo-dimer model of the Xeroderma pigmentosum complementation group A (XPA) protein to represent the DNA-binding core
Sushmita Pradhan, Himakshi Sarma & Venkata Satish Kumar Mattaparthi
Pages: 3322-3336
Published online: 05 Dec 2018
AbstractforInvestigation of the probable homo-dimer model of the Xeroderma pigmentosum complementation group A (XPA) protein to represent the DNA-binding core | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
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Article
Synthesis and preliminary biological evaluation for the anticancer activity of organochalcogen (S/se) tethered chrysin-based organometallic RuII(η6-p-cymene) complexes
Shipra Yadav & Jai Deo Singh
Pages: 3337-3353
Published online: 19 Nov 2018
AbstractforSynthesis and preliminary biological evaluation for the anticancer activity of organochalcogen (S/se) tethered chrysin-based organometallic RuII(η6-p-cymene) complexes | Full Text | References | PDF (4.4 MB) | EPUB
  • 390 Views
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Article
Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations
Jiraphorn Phanich, Siraphob Threeracheep, Nawee Kungwan, Thanyada Rungrotmongkol & Supot Hannongbua
Pages: 3354-3365
Published online: 25 Nov 2018
AbstractforGlycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 386 Views
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Article
New multinuclear Scaffold molybdocene-gold lidocaine complex: DNA/HSA binding, molecular docking, cytotoxicity and mechanistic insights
Fatemeh Abyar & Leila Tabrizi
Pages: 3366-3378
Published online: 05 Dec 2018
AbstractforNew multinuclear Scaffold molybdocene-gold lidocaine complex: DNA/HSA binding, molecular docking, cytotoxicity and mechanistic insights | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 159 Views
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Article
Trypsin inhibition by Ligupurpuroside B as studied using spectroscopic, CD, and molecular docking techniques
Manjunath D. Meti, Jialiang Lin, Yuhan Wang, Zhibing Wu, Hong Xu, Xu Xu, Qingguo Han, Ming Ying, Zhangli Hu & Zhendan He
Pages: 3379-3387
Published online: 17 Nov 2018
AbstractforTrypsin inhibition by Ligupurpuroside B as studied using spectroscopic, CD, and molecular docking techniques | Full Text | References | PDF (1.9 MB) | EPUB
  • 285 Views
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Article
In silico discovery of potential drug molecules to improve the treatment of isoniazid-resistant Mycobacterium tuberculosis
Manaswini Jagadeb, Surya Narayan Rath & Avinash Sonawane
Pages: 3388-3398
Published online: 04 Nov 2018
AbstractforIn silico discovery of potential drug molecules to improve the treatment of isoniazid-resistant Mycobacterium tuberculosis | Full Text | References | PDF (1.7 MB) | EPUB
  • 441 Views
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Article
Identification of isobavachalcone as a potential drug for rice blast disease caused by the fungus Magnaporthe grisea
Xue Liu, Wei Li, Baichun Hu, Mingxing Wang, Jian Wang & Lijie Guan
Pages: 3399-3409
Published online: 13 Nov 2018
AbstractforIdentification of isobavachalcone as a potential drug for rice blast disease caused by the fungus Magnaporthe grisea | Full Text | References | PDF (3.6 MB) | EPUB
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Article
Structural insights into the inhibitor binding and new inhibitor design to Polo-like kinase-1 Polo-box domain using computational studies
Maaged Abdullah & Lalitha Guruprasad
Pages: 3410-3421
Published online: 01 Nov 2018
AbstractforStructural insights into the inhibitor binding and new inhibitor design to Polo-like kinase-1 Polo-box domain using computational studies | Full Text | References | PDF (3.9 MB) | EPUB
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Article
Biological evaluations of newly-designed Pt(II) and Pd(II) complexes using spectroscopic and molecular docking approaches
Behafarid Ghalandari, Atefeh Poursoleiman, Mina Fekri, Ali Komeili, Adeleh Divsalar, Mahboube Eslami Moghadam, Seyed Kamran Kamrava & Ali Akbar Saboury
Pages: 3422-3433
Published online: 01 Nov 2018
AbstractforBiological evaluations of newly-designed Pt(II) and Pd(II) complexes using spectroscopic and molecular docking approaches | Full Text | References | PDF (2.1 MB) | EPUB
  • 139 Views
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Article
A combination of bioactive and nonbioactive alkyl-peptides form a more stable nanofiber structure for differentiating neural stem cells: a molecular dynamics simulation survey
Havva Mehralitabar, Majid Taghdir & Hossein Naderi-Manesh
Pages: 3434-3444
Published online: 18 Jan 2019
AbstractforA combination of bioactive and nonbioactive alkyl-peptides form a more stable nanofiber structure for differentiating neural stem cells: a molecular dynamics simulation survey | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 140 Views
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Article
Molecular dynamics simulations investigate the pathway of substrate entry active site of rhomboid protease
Hua Zhou, Hui Yu, Xi Zhao, Lianjuan Yang & Xuri Huang
Pages: 3445-3455
Published online: 17 Nov 2018
AbstractforMolecular dynamics simulations investigate the pathway of substrate entry active site of rhomboid protease | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 260 Views
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Article
How do mutations and allosteric inhibitors modulate caspase-7 activity? A molecular dynamics study
Elif Naz Bingöl, Onur Serçinoğlu & Pemra Ozbek
Pages: 3456-3466
Published online: 17 Nov 2018
AbstractforHow do mutations and allosteric inhibitors modulate caspase-7 activity? A molecular dynamics study | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 265 Views
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Article
Exploring the structural determinants of novel xanthine derivatives as A2B adenosine receptor antagonists: a computational study
Yinfeng Yang, Yan Li, Weiwei Zhou, Yaorong Chen, Qian Wu, Yanqiu Pan, Shuwei Zhang & Ling Yang
Pages: 3467-3481
Published online: 17 Nov 2018
AbstractforExploring the structural determinants of novel xanthine derivatives as A2B adenosine receptor antagonists: a computational study | Full Text | References | PDF (4 MB) | EPUB
  • 198 Views
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Article
Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations
Zhi-Zheng Wang, Jing Yang, Xu-Dong Sun, Chao-Ya Ma, Qi-Bing Gao, Lina Ding & Hong-Min Liu
Pages: 3482-3495
Published online: 05 Dec 2018
AbstractforProbing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 193 Views
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Article
Study on the interaction of fisetholz with BSA/HSA by multi-spectroscopic, cyclic voltammetric, and molecular docking technique
Jun Wu, Shu-Yun Bi, Xiao-Yue Sun, Rui Zhao, Ji-Hong Wang & Hui-Feng Zhou
Pages: 3496-3505
Published online: 17 Nov 2018
AbstractforStudy on the interaction of fisetholz with BSA/HSA by multi-spectroscopic, cyclic voltammetric, and molecular docking technique | Full Text | References | PDF (1.5 MB) | EPUB
  • 351 Views
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Article
Modeling the structural and dynamical changes of the epithelial calcium channel TRPV5 caused by the A563T variation based on the structure of TRPV6
Lingyun Wang, Ross P. Holmes & Ji-Bin Peng
Pages: 3506-3512
Published online: 10 Dec 2018
AbstractforModeling the structural and dynamical changes of the epithelial calcium channel TRPV5 caused by the A563T variation based on the structure of TRPV6 | Full Text | References | PDF (1.6 MB) | EPUB
  • 181 Views
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Article
In silico screening of deleterious single nucleotide polymorphisms (SNPs) and molecular dynamics simulation of disease associated mutations in gene responsible for oculocutaneous albinism type 6 (OCA 6) disorder
Rutash Kumar, Ankush Bansal, Rohit Shukla, Tiratha Raj Singh, Pramod Wasudeo Ramteke, Satendra Singh & Budhayash Gautam
Pages: 3513-3523
Published online: 05 Dec 2018
AbstractforIn silico screening of deleterious single nucleotide polymorphisms (SNPs) and molecular dynamics simulation of disease associated mutations in gene responsible for oculocutaneous albinism type 6 (OCA 6) disorder | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 376 Views
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Research Article

Article
Vaccinomics approach for developing multi-epitope peptide pneumococcal vaccine
Hesam Dorosti, Mahboobeh Eslami, Manica Negahdaripour, Mohammad Bagher Ghoshoon, Ahmad Gholami, Reza Heidari, Ali Dehshahri, Nasrollah Erfani, Navid Nezafat & Younes Ghasemi
Pages: 3524-3535
Published online: 11 Jan 2019
AbstractforVaccinomics approach for developing multi-epitope peptide pneumococcal vaccine | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 642 Views
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Research Articles

Article
Elucidating the interaction of Spathodea campanulata leaf extracts mediated potential bactericidal gold nanoparticles with human serum albumin: spectroscopic analysis
Maidul Beg, Anukul Maji, Maidul Islam & Maidul Hossain
Pages: 3536-3549
Published online: 18 Nov 2018
AbstractforElucidating the interaction of Spathodea campanulata leaf extracts mediated potential bactericidal gold nanoparticles with human serum albumin: spectroscopic analysis | Full Text | References | PDF (3.4 MB) | EPUB
  • 159 Views
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Article
Investigation of the molecular interactions of triclocarban with human serum albumin using multispectroscopies and molecular modeling
Jiao Guan, Xin Yan, Yajing Zhao, Jing Lu, Yinhe Sun & Xin Peng
Pages: 3550-3565
Published online: 01 Nov 2018
AbstractforInvestigation of the molecular interactions of triclocarban with human serum albumin using multispectroscopies and molecular modeling | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 310 Views
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Article
Nonionic but water soluble, [Glycine-Pd-Alanine] and [Glycine-Pd-Valine] complexes. Their synthesis, characterization, antitumor activities and rich DNA/HSA interaction studies
Hassan Mansouri-Torshizi, Sareh Zareian-Jahromi, Khatereh Abdi & Maryam Saeidifar
Pages: 3566-3582
Published online: 13 Nov 2018
AbstractforNonionic but water soluble, [Glycine-Pd-Alanine] and [Glycine-Pd-Valine] complexes. Their synthesis, characterization, antitumor activities and rich DNA/HSA interaction studies | Full Text | References | PDF (3.6 MB) | EPUB
  • 148 Views
  • 22 CrossRef citations
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