Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 13 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 13 (2018)

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Research Article

Article
Computational DNA binding studies of (–)-epigallocatechin-3-gallate
Rodrigo Galindo-Murillo & Thomas E. Cheatham III
Pages: 3311-3323
Published online: 03 Nov 2017
AbstractforComputational DNA binding studies of (–)-epigallocatechin-3-gallate | Full Text | References | PDF (3.7 MB) | Supplemental
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Open Access
Article
Synthesis and spectroscopic characterization study of new palladium complexes containing bioactive O,O-chelated ligands: evaluation of the DNA/protein BSA interaction, in vitro antitumoural activity and molecular docking
Kazem Karami, Zohreh Mehri Lighvan, Hossein Farrokhpour, Maryam Dehdashti Jahromi & Amir Abbas Momtazi-borojeni
Pages: 3324-3340
Published online: 30 Oct 2017
AbstractforSynthesis and spectroscopic characterization study of new palladium complexes containing bioactive O,O-chelated ligands: evaluation of the DNA/protein BSA interaction, in vitro antitumoural activity and molecular docking | Full Text | References | PDF (4.6 MB) | Supplemental
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Article
Structural dynamics and interactions of Xeroderma pigmentosum complementation group A (XPA98–210) with damaged DNA
Sushmita Pradhan & Venkata Satish Kumar Mattaparthi
Pages: 3341-3353
Published online: 25 Oct 2017
AbstractforStructural dynamics and interactions of Xeroderma pigmentosum complementation group A (XPA98–210) with damaged DNA | Full Text | References | PDF (3 MB) | Supplemental
  • 204 Views
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Letter to the Editor

Letter
Binding of acarbose, an anti-diabetic drug to lysozyme: a combined structural and thermodynamic study
K.V. Dileep, K. Nithiyanandan & C. Remya
Pages: 3354-3361
Published online: 20 Oct 2017
First Page PreviewforBinding of acarbose, an anti-diabetic drug to lysozyme: a combined structural and thermodynamic study | Full Text | References | PDF (1.1 MB) | Supplemental
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Research Article

Article
Probing the intermolecular interactions into serum albumin and anthraquinone systems: a spectroscopic and docking approach
Sameer Shakeel Ansari, Rizwan Hasan Khan & Saeeda Naqvi
Pages: 3362-3375
Published online: 23 Oct 2017
AbstractforProbing the intermolecular interactions into serum albumin and anthraquinone systems: a spectroscopic and docking approach | Full Text | References | PDF (2.4 MB)
  • 178 Views
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Article
Modulation of interaction of mutant TP53 and wild type BRCA1 by alkaloids: a computational approach towards targeting protein-protein interaction as a futuristic therapeutic intervention strategy for breast cancer impediment
Sameeksha Tiwari, Manika Awasthi, Swati Singh, Veda P. Pandey & Upendra N. Dwivedi
Pages: 3376-3387
Published online: 23 Oct 2017
AbstractforModulation of interaction of mutant TP53 and wild type BRCA1 by alkaloids: a computational approach towards targeting protein-protein interaction as a futuristic therapeutic intervention strategy for breast cancer impediment | Full Text | References | PDF (2.7 MB)
  • 236 Views
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Article
Interaction of two flavonols with fat mass and obesity-associated protein investigated by fluorescence quenching and molecular docking
Zechun Wang, Ning Wang, Xinxin Han, Ruiyong Wang & Junbiao Chang
Pages: 3388-3397
Published online: 16 Oct 2017
AbstractforInteraction of two flavonols with fat mass and obesity-associated protein investigated by fluorescence quenching and molecular docking | Full Text | References | PDF (1.4 MB)
  • 195 Views
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Article
Conformational transitions of uracil transporter UraA from Escherichia coli: a molecular simulation study
Liu Yang, Lianjuan Yang, Hui Yu, Lu Liu, Xi Zhao & Xuri Huang
Pages: 3398-3410
Published online: 26 Oct 2017
AbstractforConformational transitions of uracil transporter UraA from Escherichia coli: a molecular simulation study | Full Text | References | PDF (6.9 MB)
  • 232 Views
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Article
Molecular dynamics studies on conformational thermodynamics of Orai1–calmodulin complex
Lakshmi Maganti, Mahua Ghosh & J. Chakrabarti
Pages: 3411-3419
Published online: 10 Nov 2017
AbstractforMolecular dynamics studies on conformational thermodynamics of Orai1–calmodulin complex | Full Text | References | PDF (1.2 MB) | Supplemental
  • 153 Views
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Article
Brilliant blue R dye is capable of suppressing amyloid fibril formation of lysozyme
Su-Chun How, Wei-Tse Hsu, Chia-Ping Tseng, Chun-Hsien Lo, Wei-Lung Chou & Steven S.-S. Wang
Pages: 3420-3433
Published online: 26 Oct 2017
AbstractforBrilliant blue R dye is capable of suppressing amyloid fibril formation of lysozyme | Full Text | References | PDF (2 MB) | Supplemental
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Article
Ursolic acid and carvacrol may be potential inhibitors of dormancy protein small heat shock protein16.3 of Mycobacterium tuberculosis
Babban Jee, Sanjay Kumar, Renu Yadav, Yogesh Singh, Anuj Kumar & Naveen Sharma
Pages: 3434-3443
Published online: 20 Oct 2017
AbstractforUrsolic acid and carvacrol may be potential inhibitors of dormancy protein small heat shock protein16.3 of Mycobacterium tuberculosis | Full Text | References | PDF (1.5 MB)
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Article
The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study
Teobaldo Cuya, Arlan da Silva Gonçalves, Jorge Alberto Valle da Silva, Teodorico C. Ramalho, Kamil Kuca & Tanos C.C. França
Pages: 3444-3452
Published online: 27 Oct 2017
AbstractforThe role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study | Full Text | References | PDF (2.7 MB) | Supplemental
  • 210 Views
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Article
Characterization of colchicine binding with normal and glycated albumin: In vitro and molecular docking analysis
Nayyar Rabbani, Shams Tabrez, Badar ul Islam, Md Tabish Rehman, Abdulrahman M. Alsenaidy, Mohamed F. AlAjmi, Rais Ahmad Khan, Mohammad A. Alsenaidy & Mohd Shahnawaz Khan
Pages: 3453-3462
Published online: 30 Oct 2017
AbstractforCharacterization of colchicine binding with normal and glycated albumin: In vitro and molecular docking analysis | Full Text | References | PDF (4 MB)
  • 318 Views
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Article
Impact of membrane partitioning on the spatial structure of an S-type cobra cytotoxin
Peter V. Dubovskii, Maxim A. Dubinnyi, Pavel E. Volynsky, Yulia E. Pustovalova, Anastasia G. Konshina, Yuri N. Utkin, Alexander S. Arseniev & Roman G. Efremov
Pages: 3463-3478
Published online: 06 Nov 2017
AbstractforImpact of membrane partitioning on the spatial structure of an S-type cobra cytotoxin | Full Text | References | PDF (3.1 MB) | Supplemental
  • 124 Views
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Article
Multiple spectroscopic studies of the interaction between a quaternary ammonium-based cationic Gemini surfactant (as a carrier) and human erythropoietin
Masoud Bagherpour Zarchi, Adeleh Divsalar, Kataneh Abrari & Arezou Rezaei
Pages: 3479-3486
Published online: 26 Oct 2017
AbstractforMultiple spectroscopic studies of the interaction between a quaternary ammonium-based cationic Gemini surfactant (as a carrier) and human erythropoietin | Full Text | References | PDF (1.1 MB)
  • 85 Views
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Article
Binding analysis of antioxidant polyphenols with PAMAM nanoparticles
P. Chanphai & H.A. Tajmir-Riahi
Pages: 3487-3495
Published online: 23 Oct 2017
AbstractforBinding analysis of antioxidant polyphenols with PAMAM nanoparticles | Full Text | References | PDF (2.6 MB)
  • 269 Views
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Article
Virtual identification of novel PPARα/γ dual agonists by scaffold hopping of saroglitazar
Wen-Qing Jia, Zhi Jing, Xin Liu, Xiao-Yan Feng, Ya-Ya Liu, Shu-Qing Wang, Wei-Ren Xu, Jian-Wen Liu & Xian-Chao Cheng
Pages: 3496-3512
Published online: 28 Oct 2017
AbstractforVirtual identification of novel PPARα/γ dual agonists by scaffold hopping of saroglitazar | Full Text | References | PDF (5.6 MB)
  • 162 Views
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Article
Computational elucidation, mutational and hot spot-based designing of potential inhibitors against human acid-sensing ion channels (hASIC-1a) to treat various physiological conditions
Anurag Singh Chauhan, Md Yousuf Ansari, Rani Mansuri, Manas Ranjan Dikhit, Vahab Ali, Ganesh Chandra Sahoo & Pradeep Das
Pages: 3513-3530
Published online: 20 Nov 2017
AbstractforComputational elucidation, mutational and hot spot-based designing of potential inhibitors against human acid-sensing ion channels (hASIC-1a) to treat various physiological conditions | Full Text | References | PDF (8.4 MB) | Supplemental
  • 229 Views
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Article
High throughput in silico identification and characterization of Plasmodium falciparum PRL phosphatase inhibitors
Rajan Pandey, Rakesh Kumar, Priya Gupta, Asif Mohmmed, Rita Tewari, Pawan Malhotra & Dinesh Gupta
Pages: 3531-3540
Published online: 06 Nov 2017
AbstractforHigh throughput in silico identification and characterization of Plasmodium falciparum PRL phosphatase inhibitors | Full Text | References | PDF (2.1 MB) | Supplemental
  • 288 Views
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Article
Identification of novel natural inhibitors of Opisthorchis felineus cytochrome P450 using structure-based screening and molecular dynamic simulation
Rohit Shukla, Purna B. Chetri, Amit Sonkar, Maria Y. Pakharukova, Viatcheslav A. Mordvinov & Timir Tripathi
Pages: 3541-3556
Published online: 27 Oct 2017
AbstractforIdentification of novel natural inhibitors of Opisthorchis felineus cytochrome P450 using structure-based screening and molecular dynamic simulation | Full Text | References | PDF (3.5 MB) | Supplemental
  • 323 Views
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Article
Population density analysis for determining the protonation state of the catalytic dyad in BACE1-tertiary carbinamine-based inhibitor complex
Carlos Gueto-Tettay, Luis Pelaez-Bedoya & Juan Carlos Drosos-Ramirez
Pages: 3557-3574
Published online: 26 Oct 2017
AbstractforPopulation density analysis for determining the protonation state of the catalytic dyad in BACE1-tertiary carbinamine-based inhibitor complex | Full Text | References | PDF (4.7 MB) | Supplemental
  • 115 Views
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Article
Structural distortions due to missense mutations in human formylglycine-generating enzyme leading to multiple sulfatase deficiency
D. Meshach Paul, Tania Chadah, B. Senthilkumar, Rao Sethumadhavan & R. Rajasekaran
Pages: 3575-3585
Published online: 03 Nov 2017
AbstractforStructural distortions due to missense mutations in human formylglycine-generating enzyme leading to multiple sulfatase deficiency | Full Text | References | PDF (2.7 MB)
  • 273 Views
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