Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 6 (2018)

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Journal of Biomolecular Structure and Dynamics, Volume 36, Issue 6 (2018)

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Research Articles

Article
Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations
R. Radhika, R. Shankar, S. Vijayakumar & P. Kolandaivel
Pages: 1369-1401
Published online: 24 May 2017
AbstractforRole of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations | Full Text | References | PDF (5 MB) | Supplemental
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Article
Structural basis of pesticide detection by enzymatic biosensing: a molecular docking and MD simulation study
Mohd. Shahbaaz, Suvardhan Kanchi, Myalowenkosi Sabela & Krishna Bisetty
Pages: 1402-1416
Published online: 18 May 2017
AbstractforStructural basis of pesticide detection by enzymatic biosensing: a molecular docking and MD simulation study | Full Text | References | PDF (4.4 MB) | Supplemental
  • 532 Views
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Article
Molecular dynamics simulations indicate that deoxyhemoglobin, oxyhemoglobin, carboxyhemoglobin, and glycated hemoglobin under compression and shear exhibit an anisotropic mechanical behavior
Sumith Yesudasan, Xianqiao Wang & Rodney D. Averett
Pages: 1417-1429
Published online: 22 May 2017
AbstractforMolecular dynamics simulations indicate that deoxyhemoglobin, oxyhemoglobin, carboxyhemoglobin, and glycated hemoglobin under compression and shear exhibit an anisotropic mechanical behavior | Full Text | References | PDF (6.8 MB)
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Article
Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach
Felipe Rodrigues de Souza, Danielle Rodrigues Garcia, Teobaldo Cuya, Kamil Kuca, Ricardo Bicca de Alencastro & Tanos Celmar Costa França
Pages: 1430-1438
Published online: 18 May 2017
AbstractforBehavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach | Full Text | References | PDF (1.8 MB)
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Article
Recognition dynamics of dopamine to human Monoamine oxidase B: role of Leu171/Gln206 and conserved water molecules in the active site cavity
Subrata Dasgupta, Soumita Mukherjee, Bishnu P Mukhopadhyay, Avik Banerjee & Deepak K Mishra
Pages: 1439-1462
Published online: 24 May 2017
AbstractforRecognition dynamics of dopamine to human Monoamine oxidase B: role of Leu171/Gln206 and conserved water molecules in the active site cavity | Full Text | References | PDF (3.4 MB)
  • 321 Views
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Article
3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold
Maryam Abbasi, Hojjat Sadeghi-Aliabadi & Massoud Amanlou
Pages: 1463-1478
Published online: 24 May 2017
Abstractfor3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold | Full Text | References | PDF (8.5 MB)
  • 382 Views
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Article
Probing the interaction of anticancer drug temsirolimus with human serum albumin: molecular docking and spectroscopic insight
Anas Shamsi, Azaj Ahmed & Bilqees Bano
Pages: 1479-1489
Published online: 18 May 2017
AbstractforProbing the interaction of anticancer drug temsirolimus with human serum albumin: molecular docking and spectroscopic insight | Full Text | References | PDF (4.9 MB)
  • 260 Views
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Article
Experimental and computational studies on the binding of diazinon to human serum albumin
Fataneh Jafari, Setareh Samadi, Amin Nowroozi, Komail Sadrjavadi, Sajad Moradi, Mohammad Reza Ashrafi-Kooshk & Mohsen Shahlaei
Pages: 1490-1510
Published online: 12 Jun 2017
AbstractforExperimental and computational studies on the binding of diazinon to human serum albumin | Full Text | References | PDF (8 MB)
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Article
Molecular dynamic modeling of CYP51B in complex with azole inhibitors
Pan Gao, Ying-Lu Cui & Rong-Ling Wu
Pages: 1511-1519
Published online: 28 May 2017
AbstractforMolecular dynamic modeling of CYP51B in complex with azole inhibitors | Full Text | References | PDF (2.4 MB)
  • 285 Views
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Letter to the Editor

Letter
Effect of human heat shock protein HspB6 on the solvent features of water in aqueous solutions
Luisa A. Ferreira, Nikolai B. Gusev, Vladimir N. Uversky & Boris Y. Zaslavsky
Pages: 1520-1528
Published online: 22 May 2017
First Page PreviewforEffect of human heat shock protein HspB6 on the solvent features of water in aqueous solutions | Full Text | References | PDF (910.6 KB) | Supplemental
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Research Articles

Article
Investigations of FAK inhibitors: a combination of 3D-QSAR, docking, and molecular dynamics simulations studies
Peng Cheng, Jiaojiao Li, Juan Wang, Xiaoyun Zhang & Honglin Zhai
Pages: 1529-1549
Published online: 31 May 2017
AbstractforInvestigations of FAK inhibitors: a combination of 3D-QSAR, docking, and molecular dynamics simulations studies | Full Text | References | PDF (3.8 MB) | Supplemental
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Article
Sodium louroyl sarcosinate (sarkosyl) modulate amyloid fibril formation in hen egg white lysozyme (HEWL) at alkaline pH: a molecular insight study
Javed Masood Khan, Mohd Shahnawaz Khan, Mohammad Abdulrahman Alsenaidy, Anwar Ahmed, Priyankar Sen, Mohammad Oves, Nasser Abdulatif Al-Shabib & Rizwan Hasan Khan
Pages: 1550-1565
Published online: 28 May 2017
AbstractforSodium louroyl sarcosinate (sarkosyl) modulate amyloid fibril formation in hen egg white lysozyme (HEWL) at alkaline pH: a molecular insight study | Full Text | References | PDF (977.4 KB)
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Article
Identification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques
Chandrasekaran Ramakrishnan, Anthony Mary Thangakani, Devadasan Velmurugan, Dhanabalan Anantha Krishnan, Masakazu Sekijima, Yutaka Akiyama & M. Michael Gromiha
Pages: 1566-1576
Published online: 07 Jun 2017
AbstractforIdentification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques | Full Text | References | PDF (847 KB) | Supplemental
  • 287 Views
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Article
Genome-wide sequential, evolutionary, organizational and expression analyses of phenylpropanoid biosynthesis associated MYB domain transcription factors in Arabidopsis
Sunil Kanti Mondal & Sujit Roy
Pages: 1577-1601
Published online: 02 Jun 2017
AbstractforGenome-wide sequential, evolutionary, organizational and expression analyses of phenylpropanoid biosynthesis associated MYB domain transcription factors in Arabidopsis | Full Text | References | PDF (2.1 MB) | Supplemental
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Article
Milk caseins as useful vehicle for delivery of dipyridamole drug
Hamid Dezhampanah, Masoomeh Esmaili & Leila Hasani
Pages: 1602-1616
Published online: 07 Jun 2017
AbstractforMilk caseins as useful vehicle for delivery of dipyridamole drug | Full Text | References | PDF (987.5 KB)
  • 150 Views
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Article
Dissecting physical structure of calreticulin, an intrinsically disordered Ca2+-buffering chaperone from endoplasmic reticulum
Anna Rita Migliaccio & Vladimir N. Uversky
Pages: 1617-1636
Published online: 26 May 2017
AbstractforDissecting physical structure of calreticulin, an intrinsically disordered Ca2+-buffering chaperone from endoplasmic reticulum | Full Text | References | PDF (1.1 MB)
  • 307 Views
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Article
Deciphering the crucial residues involved in heterodimerization of Bak peptide and anti-apoptotic proteins for apoptosis
Parthiban Marimuthu & Kalaimathy Singaravelu
Pages: 1637-1648
Published online: 02 Jun 2017
AbstractforDeciphering the crucial residues involved in heterodimerization of Bak peptide and anti-apoptotic proteins for apoptosis | Full Text | References | PDF (1 MB) | Supplemental
  • 174 Views
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