Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 17 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 17 (2019)

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Review Article

Review Article
Transient protein–protein complexes in base excision repair
Anton V. Endutkin, Anna V. Yudkina, Viktoriya S. Sidorenko & Dmitry O. Zharkov
Pages: 4407-4418
Published online: 31 Dec 2018
AbstractforTransient protein–protein complexes in base excision repair | Full Text | References | PDF (1.3 MB) | EPUB
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Research Article

Article
Ordering selected Zn(II), Cu(II), Pd(II) and Co(III) complex compounds: their separately and combinedly antibacterial therapy and DNA-binding studies
Hassan Mansouri-Torshizi, Fatemeh Khosravi, Khatereh Abdi & Sareh Zareian-Jahromi
Pages: 4419-4432
Published online: 11 Jan 2019
AbstractforOrdering selected Zn(II), Cu(II), Pd(II) and Co(III) complex compounds: their separately and combinedly antibacterial therapy and DNA-binding studies | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 140 Views
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Letter to the Editor

Letter
Side projections of double-helical DNA: example of binding patterns of DNA in the complex with factor TFIIIA
Y. N. Chirgadze, E. A. Boshkova, A. V. Yakovlev & V. V. Ivanov
Pages: 4433-4436
Published online: 16 Jan 2019
AbstractforSide projections of double-helical DNA: example of binding patterns of DNA in the complex with factor TFIIIA | Full Text | References | PDF (923.3 KB) | EPUB
  • 99 Views
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Research Article

Article
In vitro cytotoxicity studies of parent and nanoencapsulated Holmium-2,9-dimethyl-1,10-phenanthroline complex toward fish-salmon DNA-binding properties and antibacterial activity
Shohreh Jahani, Meissam Noroozifar, Mozhgan Khorasani-Motlagh, Masoud Torkzadeh-Mahani & Mahboubeh Adeli-Sardou
Pages: 4437-4449
Published online: 16 Jan 2019
AbstractforIn vitro cytotoxicity studies of parent and nanoencapsulated Holmium-2,9-dimethyl-1,10-phenanthroline complex toward fish-salmon DNA-binding properties and antibacterial activity | Full Text | References | PDF (2.3 MB) | EPUB
  • 154 Views
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Article
Side chain torsion dictates planarity and ionizability of green fluorescent protein’s chromophore leading to spectral perturbations
S. Sriram Raghavan, Ayyadurai Niraikulam & Krishnasamy Gunasekaran
Pages: 4450-4459
Published online: 03 Jan 2019
AbstractforSide chain torsion dictates planarity and ionizability of green fluorescent protein’s chromophore leading to spectral perturbations | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
An explanation for the narrow carbohydrate substrate specificity of adenine phosphoribosyltransferase from Thermus thermophilus from the model of the enzyme, substrate, and magnesium cation cofactor complex
Evgeniy A. Zayats, Vladimir I. Timofeev, Maria A. Kostromina & Roman S. Esipov
Pages: 4460-4464
Published online: 31 Dec 2018
AbstractforAn explanation for the narrow carbohydrate substrate specificity of adenine phosphoribosyltransferase from Thermus thermophilus from the model of the enzyme, substrate, and magnesium cation cofactor complex | Full Text | References | PDF (1.2 MB) | EPUB
  • 102 Views
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Research Article

Article
Structural and biological study of synthesized anthraquinone series of compounds with sulfonamide feature
Pamita Awasthi, Manu Vatsal & Anjali Sharma
Pages: 4465-4480
Published online: 16 Jan 2019
AbstractforStructural and biological study of synthesized anthraquinone series of compounds with sulfonamide feature | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 345 Views
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Article
Validation of NAD synthase inhibitors for inhibiting the cell viability of Leishmania donovani: In silico and in vitro approach
Haraprasad Mandal, Saravanan Vijayakumar, Shalini Yadav, Shubhankar Kumar Singh & Pradeep Das
Pages: 4481-4493
Published online: 19 Jan 2019
AbstractforValidation of NAD synthase inhibitors for inhibiting the cell viability of Leishmania donovani: In silico and in vitro approach | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 182 Views
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Article
Virtual screening of a natural compound library at orthosteric and allosteric binding sites of the neurotensin receptor
M. Rejwan Ali, Mostafa Sadoqi, Allal Boutajangout & Mihaly Mezei
Pages: 4494-4506
Published online: 09 Jan 2019
AbstractforVirtual screening of a natural compound library at orthosteric and allosteric binding sites of the neurotensin receptor | Full Text | References | PDF (3.2 MB) | EPUB
  • 288 Views
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Article
Unravelling the binding affinity between model transport protein and a prospective tuberculosis therapeutic agent: a spectroscopic and theoretical simulation exploration
Leng Wang, Li Zhang, Rui Rui Feng, Xue Dong, Hui Zhe Lu & Jian Jun Zhang
Pages: 4507-4521
Published online: 21 Jan 2019
AbstractforUnravelling the binding affinity between model transport protein and a prospective tuberculosis therapeutic agent: a spectroscopic and theoretical simulation exploration | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 180 Views
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Letter to the Editor

Letter
Is the absence of alpha-helix 2 in the appendant structure region the major contributor to structural instability of human cystatin C?
Xuejie Zhou, Xian Lu, Shuzhen Qin, Linan Xu, Xiaoying Chong, Junqing Liu, Pingyu Yan, Rui Sun, Ian P. Hurley, Gary W. Jones, Qiuyu Wang & Jianwei He
Pages: 4522-4527
Published online: 16 Jan 2019
First Page PreviewforIs the absence of alpha-helix 2 in the appendant structure region the major contributor to structural instability of human cystatin C? | Full Text | References | PDF (1.1 MB) | EPUB
  • 93 Views
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Research Article

Article
Reliable structural information for rational design of benzoxazole type potential cholesteryl ester transfer protein (CETP) inhibitors through multiple validated modeling techniques
Sk. Abdul Amin, Nilanjan Adhikari, Shovanlal Gayen & Tarun Jha
Pages: 4528-4541
Published online: 11 Jan 2019
AbstractforReliable structural information for rational design of benzoxazole type potential cholesteryl ester transfer protein (CETP) inhibitors through multiple validated modeling techniques | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 145 Views
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Article
Aerobic respiration: proof of concept for the oxygen-centric murburn perspective
Kelath Murali Manoj, Abhinav Parashar, Vivian David Jacob & Surjith Ramasamy
Pages: 4542-4556
Published online: 08 Jan 2019
AbstractforAerobic respiration: proof of concept for the oxygen-centric murburn perspective | Full Text | References | PDF (3.2 MB) | EPUB
  • 544 Views
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Letter to the Editor

Letter
Evaluation of maltose on conformation and activity parameters of trypsin
Mina Rajabi, Behzad Shareghi, Sadegh Farhadian & Lida Momeni
Pages: 4557-4562
Published online: 09 Jan 2019
AbstractforEvaluation of maltose on conformation and activity parameters of trypsin | Full Text | References | PDF (927.6 KB) | EPUB | Supplemental
  • 88 Views
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Letter
Elucidation of conformational diversity of druggable enzymes and classification of chemical modulators based on inhibitor-bound structures
Sravani Akula, Venkata Krishna Vanamamalai, Vishnu Prasad Nair RU, Dashavantha Reddy Vudem & Rama Krishna Kancha
Pages: 4563-4568
Published online: 09 Jan 2019
AbstractforElucidation of conformational diversity of druggable enzymes and classification of chemical modulators based on inhibitor-bound structures | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 92 Views
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Research Article

Article
Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II
Danielle Rodrigues Garcia, Felipe Rodrigues de Souza, Ana Paula Guimarães, Teodorico Castro Ramalho, Alcino Palermo de Aguiar & Tanos Celmar Costa França
Pages: 4569-4579
Published online: 02 Jan 2019
AbstractforDesign of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II | Full Text | References | PDF (2.3 MB) | EPUB
  • 242 Views
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Article
Comparative study of the bindings between 3-phenyl-1H-indazole and five proteins by isothermal titration calorimetry, spectroscopy and docking methods
Ning Wang, Xinxin Han, Junya Li, Ying Wang, Wenquan Yu, Ruiyong Wang & Junbiao Chang
Pages: 4580-4589
Published online: 11 Jan 2019
AbstractforComparative study of the bindings between 3-phenyl-1H-indazole and five proteins by isothermal titration calorimetry, spectroscopy and docking methods | Full Text | References | PDF (2.6 MB) | EPUB
  • 215 Views
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Article
Molecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β
Matthew Turner, Shaun T. Mutter & James A. Platts
Pages: 4590-4600
Published online: 21 Jan 2019
AbstractforMolecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 2878 Views
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Open Access
Article
Identification of potential inhibitors for Klebsiella pneumoniae carbapenemase-3: a molecular docking and dynamics study
Kullappan Malathi, Anand Anbarasu & Sudha Ramaiah
Pages: 4601-4613
Published online: 11 Jan 2019
AbstractforIdentification of potential inhibitors for Klebsiella pneumoniae carbapenemase-3: a molecular docking and dynamics study | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 357 Views
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Article
Alizarin interaction with sickle hemoglobin: elucidation of their anti-sickling properties by multi-spectroscopic and molecular modeling techniques
Muntjeeb M. Syed, Pooja. J. Doshi, Mohan V. Kulkarni, Dilip D. Dhavale, Nitin S. Kadam, Sudam L. Kate, Jignesh B. Doshi, Neeru Sharma, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Rajendra Joshi, Saurav J. Doshi & Nandika Bhattacharya
Pages: 4614-4631
Published online: 24 Jan 2019
AbstractforAlizarin interaction with sickle hemoglobin: elucidation of their anti-sickling properties by multi-spectroscopic and molecular modeling techniques | Full Text | References | PDF (3.3 MB) | EPUB
  • 221 Views
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Article
A model of the three-dimensional structure of human interferon responsive factor 1 and its modifications upon phosphorylation or phosphorylation-mimicking mutations
Loriano Storchi, Anna Lisa Remoli, Giulia Marsili, Chiara Acchioni, Marta Acchioni, Angela Battistini, Marco Sgarbanti & Alessandro Marrone
Pages: 4632-4643
Published online: 19 Jan 2019
AbstractforA model of the three-dimensional structure of human interferon responsive factor 1 and its modifications upon phosphorylation or phosphorylation-mimicking mutations | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 136 Views
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Letter to the Editor

Letter
The design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation
Augustine S. Samorlu, Kemal Yelekçi & Abdullahi Ibrahim Uba
Pages: 4644-4650
Published online: 02 Jan 2019
AbstractforThe design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation | Full Text | References | PDF (1.6 MB) | EPUB
  • 359 Views
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Research Article

Article
Structural insights into ligand-binding pocket formation in Nurr1 by molecular dynamics simulations
Björn Windshügel
Pages: 4651-4657
Published online: 31 Jan 2019
AbstractforStructural insights into ligand-binding pocket formation in Nurr1 by molecular dynamics simulations | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
  • 328 Views
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Article
Characterizing the structural variability of HIV-2 protease upon the binding of diverse ligands using a structural alphabet approach
Dhoha Triki, Sandrine Fartek, Benoit Visseaux, Diane Descamps, Anne-Claude Camproux & Leslie Regad
Pages: 4658-4670
Published online: 01 Feb 2019
AbstractforCharacterizing the structural variability of HIV-2 protease upon the binding of diverse ligands using a structural alphabet approach | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 164 Views
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Article
Structural insight into the binding mechanism of ATP to EGFR and L858R, and T790M and L858R/T790 mutants
Lucia Saldaña-Rivera, Martiniano Bello & David Méndez-Luna
Pages: 4671-4684
Published online: 11 Jan 2019
AbstractforStructural insight into the binding mechanism of ATP to EGFR and L858R, and T790M and L858R/T790 mutants | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 574 Views
  • 20 CrossRef citations
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