Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 14 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 14 (2019)

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Research Articles

Article
Electrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation
Fangfang Yan, Xinguo Liu, Shaolong Zhang, Jing Su, Qinggang Zhang & Jianzhong Chen
Pages: 3583-3595
Published online: 13 Nov 2018
AbstractforElectrostatic interaction-mediated conformational changes of adipocyte fatty acid binding protein probed by molecular dynamics simulation | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 248 Views
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Article
Aprotinin interacts with substrate-binding site of human dipeptidyl peptidase III
Dejan Agić, Hrvoje Brkić, Saša Kazazić, Antonija Tomić & Marija Abramić
Pages: 3596-3606
Published online: 13 Jan 2019
AbstractforAprotinin interacts with substrate-binding site of human dipeptidyl peptidase III | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
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Open Access
Article
The structure of viral cathepsin from Bombyx mori Nuclear Polyhedrosis Virus as a target against grasserie: docking and molecular dynamics simulations
Paulo Sérgio Alves Bueno, Débora Carina Biavatti, Alex Sandro Gularte Chiarello, Verônica Aureliana Fassina, Maria Aparecida Fernandez & Flávio Augusto Vicente Seixas
Pages: 3607-3615
Published online: 18 Jan 2019
AbstractforThe structure of viral cathepsin from Bombyx mori Nuclear Polyhedrosis Virus as a target against grasserie: docking and molecular dynamics simulations | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 186 Views
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Article
Prediction of chlortetracycline adsorption on the Fe3O4 nanoparticle using molecular dynamics simulation
Maryam Dowlatabadi, Mansour Jahangiri & Nafiseh Farhadian
Pages: 3616-3626
Published online: 11 Jan 2019
AbstractforPrediction of chlortetracycline adsorption on the Fe3O4 nanoparticle using molecular dynamics simulation | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 420 Views
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Article
Homology modeling of human histone deacetylase 10 and design of potential selective inhibitors
Abdullahi Ibrahim Uba & Kemal Yelekçi
Pages: 3627-3636
Published online: 10 Jan 2019
AbstractforHomology modeling of human histone deacetylase 10 and design of potential selective inhibitors | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 612 Views
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Article
In silico insights on tankyrase protein: A potential target for colorectal cancer
Lakshmanan Loganathan, Karthikeyan Muthusamy, John Marshal Jayaraj, Afrinrilwana Kajamaideen & Josephine Julia Balthasar
Pages: 3637-3648
Published online: 08 Dec 2018
AbstractforIn silico insights on tankyrase protein: A potential target for colorectal cancer | Full Text | References | PDF (2.7 MB) | EPUB
  • 220 Views
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Article
G-quadruplex-forming oligodeoxyribonucleotides activate leukotriene synthesis in human neutrophils
Galina M. Viryasova, Nina G. Dolinnaya, Ekaterina A. Golenkina, Tatjana V. Gaponova, Mikhail B. Viryasov, Yulia M. Romanova & Galina F. Sud’ina
Pages: 3649-3659
Published online: 11 Jan 2019
AbstractforG-quadruplex-forming oligodeoxyribonucleotides activate leukotriene synthesis in human neutrophils | Full Text | References | PDF (1.5 MB) | EPUB
  • 174 Views
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Article
Design of antimalarial transmission blocking agents: Pharmacophore mapping of ligands active against stage-V mature gametocytes of Plasmodium falciparum
Rahul Balasaheb Aher & Kunal Roy
Pages: 3660-3673
Published online: 13 Nov 2018
AbstractforDesign of antimalarial transmission blocking agents: Pharmacophore mapping of ligands active against stage-V mature gametocytes of Plasmodium falciparum | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 181 Views
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Article
Application of molecular framework-based data-mining method in the search for beta-secretase 1 inhibitors through drug repurposing
George Nicolae Daniel Ion, Dragos Paul Mihai, Gina Lupascu & George Mihai Nitulescu
Pages: 3674-3685
Published online: 13 Nov 2018
AbstractforApplication of molecular framework-based data-mining method in the search for beta-secretase 1 inhibitors through drug repurposing | Full Text | References | PDF (2.9 MB) | EPUB
  • 206 Views
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Article
Exploring single-domain antibody thermostability by molecular dynamics simulation
Ammar Mohseni, Maryam Molakarimi, Majid Taghdir, Reza H. Sajedi & Sadegh Hasannia
Pages: 3686-3696
Published online: 18 Nov 2018
AbstractforExploring single-domain antibody thermostability by molecular dynamics simulation | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 533 Views
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Article
Investigation of selective binding of inhibitors to PTP1B and TCPTP by accelerated molecular dynamics simulations
Xi Chen, Qiang Gan, Changgen Feng, Xia Liu & Qian Zhang
Pages: 3697-3706
Published online: 07 Nov 2018
AbstractforInvestigation of selective binding of inhibitors to PTP1B and TCPTP by accelerated molecular dynamics simulations | Full Text | References | PDF (2.2 MB) | EPUB
  • 389 Views
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Article
Contribution of allosteric disulfide in the structural regulation of membrane-bound tissue factor–factor VIIa binary complex
Ramesh Prasad, Suparna Banerjee & Prosenjit Sen
Pages: 3707-3720
Published online: 13 Nov 2018
AbstractforContribution of allosteric disulfide in the structural regulation of membrane-bound tissue factor–factor VIIa binary complex | Full Text | References | PDF (3.8 MB) | EPUB
  • 115 Views
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Article
Mechanistic insights into high mobility group box-1 (HMGb1)-induced Toll-like receptor 4 (TLR4) dimer formation
Shan Sun, Mingzhu He, Sonya VanPatten & Yousef Al-Abed
Pages: 3721-3730
Published online: 10 Dec 2018
AbstractforMechanistic insights into high mobility group box-1 (HMGb1)-induced Toll-like receptor 4 (TLR4) dimer formation | Full Text | References | PDF (2.9 MB) | EPUB
  • 401 Views
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Article
Multispectroscopic studies of the interaction of folic acid with glycated human serum albumin
Urszula Śliwińska-Hill & Katarzyna Wiglusz
Pages: 3731-3739
Published online: 17 Nov 2018
AbstractforMultispectroscopic studies of the interaction of folic acid with glycated human serum albumin | Full Text | References | PDF (1.6 MB) | EPUB
  • 167 Views
  • 7 CrossRef citations
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Article
Epitope-driven common subunit vaccine design against H. pylori strains
Chiranjeevi Pasala, Chandra Sekhar Reddy Chilamakuri, Sudheer Kumar Katari, Ravina Madhulitha Nalamolu, Aparna R. Bitla & Umamaheswari Amineni
Pages: 3740-3750
Published online: 24 Dec 2018
AbstractforEpitope-driven common subunit vaccine design against H. pylori strains | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 276 Views
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Article
Inhibitor binding studies of Mycobacterium tuberculosis MraY (Rv2156c): Insights from molecular modeling, docking, and simulation studies
Bala Divya Mallavarapu, Maaged Abdullah, Shalini Saxena & Lalitha Guruprasad
Pages: 3751-3763
Published online: 24 Dec 2018
AbstractforInhibitor binding studies of Mycobacterium tuberculosis MraY (Rv2156c): Insights from molecular modeling, docking, and simulation studies | Full Text | References | PDF (5.8 MB) | EPUB
  • 282 Views
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Article
Identification of novel G-protein-coupled receptor 40 (GPR40) agonists by hybrid in silico-screening techniques and molecular dynamics simulations thereof
Virendra Nath, Rohini Ahuja & Vipin Kumar
Pages: 3764-3787
Published online: 07 Dec 2018
AbstractforIdentification of novel G-protein-coupled receptor 40 (GPR40) agonists by hybrid in silico-screening techniques and molecular dynamics simulations thereof | Full Text | References | PDF (5.2 MB) | EPUB
  • 300 Views
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Article
Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin
Mahboubeh Hosseini-Kharat, Rahmatollah Rahimi, Davit Zargarian, Zohreh Mehri Lighvan, Amir Abbas Momtazi-Borojeni, Tayebeh Sharifi, Elham Abdollahi, Hossein Tavakol & Tecush Mohammadi
Pages: 3788-3802
Published online: 05 Dec 2018
AbstractforAntiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 314 Views
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Article
In silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modelling, virtual screening, molecular docking and molecular dynamics
Jianxin Liu, Kairui Feng & Yujie Ren
Pages: 3803-3821
Published online: 24 Dec 2018
AbstractforIn silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modelling, virtual screening, molecular docking and molecular dynamics | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 213 Views
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Article
3D-QSAR and docking studies on ursolic acid derivatives for anticancer activity based on bladder cell line T24 targeting NF-kB pathway inhibition
Deepika Yadav, Bhartendu Nath Mishra & Feroz Khan
Pages: 3822-3837
Published online: 31 Dec 2018
Abstractfor3D-QSAR and docking studies on ursolic acid derivatives for anticancer activity based on bladder cell line T24 targeting NF-kB pathway inhibition | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 409 Views
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Article
Binding of platinum derivative, oxaliplatin to deoxyribonucleic acid: structural insight into antitumor action
Bhumika Ray, Bhumika Gupta & Ranjana Mehrotra
Pages: 3838-3847
Published online: 05 Dec 2018
AbstractforBinding of platinum derivative, oxaliplatin to deoxyribonucleic acid: structural insight into antitumor action | Full Text | References | PDF (1.1 MB) | EPUB
  • 290 Views
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Article
Unusual stability exhibited by (AT)XN12(AT)Y motif associated with high fetal hemoglobin levels
Kapil Roy, Swati Mahendru, Ritushree Kukreti & Shrikant Kukreti
Pages: 3848-3857
Published online: 11 Jan 2019
AbstractforUnusual stability exhibited by (AT)XN12(AT)Y motif associated with high fetal hemoglobin levels | Full Text | References | PDF (1.7 MB) | EPUB
  • 64 Views
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