Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 10 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 10 (2018)

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Research Article

Article
Improvising 5-HT7R homology model for design of high affinity ligands: model validation with docking, embrace minimization, MM-GBSA, and molecular dynamic simulations
Preeti Jha, Shubhra Chaturvedi, Swastika, Sunil Pal, Nidhi Jain & Anil K. Mishra
Pages: 2475-2494
Published online: 09 Aug 2017
AbstractforImprovising 5-HT7R homology model for design of high affinity ligands: model validation with docking, embrace minimization, MM-GBSA, and molecular dynamic simulations | Full Text | References | PDF (4.8 MB) | Supplemental
  • 386 Views
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Article
Interactive association between RhoA transcriptional signaling inhibitor, CCG1423 and human serum albumin: Biophysical and in silico studies
Md. Zahirul Kabir, Hamidah Ghani, Saharuddin B. Mohamad, Zazali Alias & Saad Tayyab
Pages: 2495-2507
Published online: 18 Aug 2017
AbstractforInteractive association between RhoA transcriptional signaling inhibitor, CCG1423 and human serum albumin: Biophysical and in silico studies | Full Text | References | PDF (2.5 MB) | Supplemental
  • 128 Views
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Letter to the Editor

Letter
MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators
Dmitry S. Karlov, Mstislav I. Lavrov, Vladimir A. Palyulin & Nikolay S. Zefirov
Pages: 2508-2516
Published online: 10 Aug 2017
First Page PreviewforMM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators | Full Text | References | PDF (2.3 MB) | Supplemental
  • 418 Views
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Research Article

Article
Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method
Mahnaz Shahabi & Heidar Raissi
Pages: 2517-2529
Published online: 22 Aug 2017
AbstractforScreening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method | Full Text | References | PDF (3.8 MB) | Supplemental
  • 282 Views
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Article
Titanium dioxide nanoparticles preferentially bind in subdomains IB, IIA of HSA and minor groove of DNA
Khursheed Ali, Faizan Abul Qais, Sourabh Dwivedi, Eslam M. Abdel-Salam, Sabiha M. Ansari, Quaiser Saquib, Mohammad Faisal, Abdulaziz A. Al-Khedhairy, Majed Al-Shaeri & Javed Musarrat
Pages: 2530-2542
Published online: 10 Aug 2017
AbstractforTitanium dioxide nanoparticles preferentially bind in subdomains IB, IIA of HSA and minor groove of DNA | Full Text | References | PDF (3.8 MB)
  • 414 Views
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Article
Cationic surfactant mediated fibrillogenesis in bovine liver catalase: a biophysical approach
Mohsin Vahid Khan, Masihuz Zaman, Tajalli Ilm Chandel, Mohammad Khursheed Siddiqui, Mohd. Rehan Ajmal, Ali Saber Abdelhameed & Rizwan Hasan Khan
Pages: 2543-2557
Published online: 20 Aug 2017
AbstractforCationic surfactant mediated fibrillogenesis in bovine liver catalase: a biophysical approach | Full Text | References | PDF (2.1 MB)
  • 214 Views
  • 6 CrossRef citations
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Article
Molecular dynamics simulations investigate the mechanism of Psalmotoxin 1 regulating gating process of an acid-sensing ion channel 1a at pH 5.5
Hui Yu, Lianjuan Yang, Lu Liu, Xi Zhao & Xuri Huang
Pages: 2558-2566
Published online: 24 Aug 2017
AbstractforMolecular dynamics simulations investigate the mechanism of Psalmotoxin 1 regulating gating process of an acid-sensing ion channel 1a at pH 5.5 | Full Text | References | PDF (5.3 MB)
  • 238 Views
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Article
Binding profiles of cholesterol ester transfer protein with current inhibitors: a look at mechanism and drawback
Zhiwei Yang, Yang Cao, Dongxiao Hao, Xiaohui Yuan, Lei Zhang & Shengli Zhang
Pages: 2567-2580
Published online: 20 Aug 2017
AbstractforBinding profiles of cholesterol ester transfer protein with current inhibitors: a look at mechanism and drawback | Full Text | References | PDF (5.6 MB) | Supplemental
  • 240 Views
  • 7 CrossRef citations
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Article
All-atom molecular dynamics comparison of disease-associated zinc fingers
Ryan C. Godwin, William H. Gmeiner & Freddie R. Salsbury Jr.
Pages: 2581-2594
Published online: 03 Oct 2017
AbstractforAll-atom molecular dynamics comparison of disease-associated zinc fingers | Full Text | References | PDF (9.3 MB) | Supplemental
  • 195 Views
  • 3 CrossRef citations
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Article
Generation of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases
Wei Yang, Blake T. Riley, Xiangyun Lei, Benjamin T. Porebski, Itamar Kass, Ashley M. Buckle & Sheena McGowan
Pages: 2595-2604
Published online: 28 Aug 2017
AbstractforGeneration of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases | Full Text | References | PDF (3.4 MB) | Supplemental
  • 708 Views
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Article
Solvent sensitivity of protein aggregation in Cu, Zn superoxide dismutase: a molecular dynamics simulation study
Amresh Prakash, Vijay Kumar, Preeti Pandey, Deepak R. Bharti, Poonam Vishwakarma, Ruhar Singh, Md. Imtaiyaz Hassan & Andrew M. Lynn
Pages: 2605-2617
Published online: 20 Aug 2017
AbstractforSolvent sensitivity of protein aggregation in Cu, Zn superoxide dismutase: a molecular dynamics simulation study | Full Text | References | PDF (4.9 MB) | Supplemental
  • 393 Views
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Article
Specification of binding modes between a transmembrane peptide mimic of ATP6V0C and polytopic E5 of human papillomavirus-16
Dhani Ram Mahato & Wolfgang B. Fischer
Pages: 2618-2627
Published online: 31 Aug 2017
AbstractforSpecification of binding modes between a transmembrane peptide mimic of ATP6V0C and polytopic E5 of human papillomavirus-16 | Full Text | References | PDF (2.7 MB) | Supplemental
  • 119 Views
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Letter to the Editor

Letter
In silico prediction of new inhibitors for the nucleotide pool sanitizing enzyme, MTH1, using drug repurposing
Farzin Sohraby, Milad Bagheri, Mostafa Javaheri Moghadam & Hassan Aryapour
Pages: 2628-2636
Published online: 11 Sep 2017
First Page PreviewforIn silico prediction of new inhibitors for the nucleotide pool sanitizing enzyme, MTH1, using drug repurposing | Full Text | References | PDF (2.7 MB)
  • 240 Views
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Research Article

Article
Glycation, oxidation and glycoxidation of IgG: a biophysical, biochemical, immunological and hematological study
Sidra Islam, Moinuddin, Abdul Rouf Mir, Alok Raghav, Safia Habib, Khursheed Alam & Asif Ali
Pages: 2637-2653
Published online: 12 Sep 2017
AbstractforGlycation, oxidation and glycoxidation of IgG: a biophysical, biochemical, immunological and hematological study | Full Text | References | PDF (2.7 MB)
  • 190 Views
  • 14 CrossRef citations
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Article
Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein
Parthiban Marimuthu, Pavithra K. Balasubramanian & Kalaimathy Singaravelu
Pages: 2654-2667
Published online: 24 Aug 2017
AbstractforDeciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein | Full Text | References | PDF (2.4 MB) | Supplemental
  • 176 Views
  • 10 CrossRef citations
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Article
A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R)
Ramin Ekhteiari Salmas, Yusuf Serhat Is, Serdar Durdagi, Matthias Stein & Mine Yurtsever
Pages: 2668-2677
Published online: 22 Aug 2017
AbstractforA QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R) | Full Text | References | PDF (2.5 MB)
  • 2312 Views
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Open Access
Article
Identification of two natural compound inhibitors of Leishmania donovani Spermidine Synthase (SpdS) through molecular docking and dynamic studies
Vidhya V. M.Vikash Kumar Dubey & Karthe Ponnuraj
Pages: 2678-2693
Published online: 05 Sep 2017
AbstractforIdentification of two natural compound inhibitors of Leishmania donovani Spermidine Synthase (SpdS) through molecular docking and dynamic studies | Full Text | References | PDF (5.4 MB) | Supplemental
  • 253 Views
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Article
Triazavirine supramolecular complexes as modifiers of the peptide oligomeric structure
Alexey V. Shvetsov, Yana A. Zabrodskaya, Peter A. Nekrasov & Vladimir V. Egorov
Pages: 2694-2698
Published online: 12 Sep 2017
AbstractforTriazavirine supramolecular complexes as modifiers of the peptide oligomeric structure | Full Text | References | PDF (2.2 MB) | Supplemental
  • 122 Views
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Article
Novel approach for structural identification of protein family: glyoxalase I
Anton M. Kargatov, Eugenia A. Boshkova & Yuri N. Chirgadze
Pages: 2699-2712
Published online: 08 Sep 2017
AbstractforNovel approach for structural identification of protein family: glyoxalase I | Full Text | References | PDF (5.9 MB)
  • 247 Views
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Article
Investigation on the interaction of newly designed potential antibacterial Zn(II) complexes with CT-DNA and HSA
Hassan Mansouri-Torshizi, Fatemeh Khosravi, Arezou Ghahghaei, Somaye Shahraki & Sareh Zareian-Jahromi
Pages: 2713-2737
Published online: 22 Aug 2017
AbstractforInvestigation on the interaction of newly designed potential antibacterial Zn(II) complexes with CT-DNA and HSA | Full Text | References | PDF (4 MB)
  • 154 Views
  • 9 CrossRef citations
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Letter to the Editor

Letter
Probing the behavior of calf thymus DNA upon binding to a carboxamide fungicide boscalid: insights from spectroscopic and molecular docking approaches
Jie-Hua Shi, Yan-Yue Lou, Kai-Li Zhou & Dong-Qi Pan
Pages: 2738-2745
Published online: 20 Aug 2017
First Page PreviewforProbing the behavior of calf thymus DNA upon binding to a carboxamide fungicide boscalid: insights from spectroscopic and molecular docking approaches | Full Text | References | PDF (1.1 MB) | Supplemental
  • 124 Views
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Letter
DNA binding to folic acid-chitosan nanoconjugates
P. Chanphai & H.A. Tajmir-Riahi
Pages: 2746-2751
Published online: 06 Sep 2017
First Page PreviewforDNA binding to folic acid-chitosan nanoconjugates | Full Text | References | PDF (1.4 MB)
  • 176 Views
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