Journal of Biomolecular Structure and Dynamics, Volume 33, Issue 9 (2015)

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Journal of Biomolecular Structure and Dynamics, Volume 33, Issue 9 (2015)

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Articles

Article
Molecular docking and dynamics simulation analyses unraveling the differential enzymatic catalysis by plant and fungal laccases with respect to lignin biosynthesis and degradation
Manika Awasthi, Nivedita Jaiswal, Swati Singh, Veda P. Pandey & Upendra N. Dwivedi
Pages: 1835-1849
Published online: 06 Nov 2014
AbstractforMolecular docking and dynamics simulation analyses unraveling the differential enzymatic catalysis by plant and fungal laccases with respect to lignin biosynthesis and degradation | Full Text | References | PDF (643.5 KB) | Supplemental
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Article
Conformations of a model cyclic hexapeptide, CYIQNC: 1H-NMR and molecular dynamics studies
Ashok Kumar Kulkarni & Rajendra Prasad Ojha
Pages: 1850-1865
Published online: 06 Nov 2014
AbstractforConformations of a model cyclic hexapeptide, CYIQNC: 1H-NMR and molecular dynamics studies | Full Text | References | PDF (647.1 KB)
  • 194 Views
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Article
Effects of hesperidin, a flavanone glycoside interaction on the conformation, stability, and aggregation of lysozyme: multispectroscopic and molecular dynamic simulation studies?
Aditi Ratnaparkhi, Shivani A. Muthu, Sonali M. Shiriskar, Raghuvir R.S. Pissurlenkar, Sinjan Choudhary & Basir Ahmad
Pages: 1866-1879
Published online: 05 Nov 2014
AbstractforEffects of hesperidin, a flavanone glycoside interaction on the conformation, stability, and aggregation of lysozyme: multispectroscopic and molecular dynamic simulation studies? | Full Text | References | PDF (742.1 KB)
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Article
A comparison study of the interaction between β-lactoglobulin and retinol at two different conditions: spectroscopic and molecular modeling approaches
Sabra Khorsand Ahmadi, Maryam Mahmoodian Moghadam, Parisa Mokaberi, Mohammad Reza Saberi & Jamshidkhan Chamani
Pages: 1880-1898
Published online: 17 Nov 2014
AbstractforA comparison study of the interaction between β-lactoglobulin and retinol at two different conditions: spectroscopic and molecular modeling approaches | Full Text | References | PDF (736 KB)
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Article
Structure-based design of novel naproxen derivatives targeting monomeric nucleoprotein of Influenza A virus
Bogdan Tarus, Hélène Bertrand, Gloria Zedda, Carmelo Di Primo, Stéphane Quideau & Anny Slama-Schwok
Pages: 1899-1912
Published online: 19 Nov 2014
AbstractforStructure-based design of novel naproxen derivatives targeting monomeric nucleoprotein of Influenza A virus | Full Text | References | PDF (774.6 KB) | Supplemental
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Open Access
Article
Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis
Sheenu Abbat, Vaibhav Jain & Prasad V. Bharatam
Pages: 1913-1928
Published online: 17 Nov 2014
AbstractforOrigins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis | Full Text | References | PDF (904.4 KB) | Supplemental
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Article
3D-QSAR, molecular docking and molecular dynamics studies of a series of RORγt inhibitors
Fangfang Wang, Wei Yang, Yonghui Shi & Guowei Le
Pages: 1929-1940
Published online: 17 Nov 2014
Abstractfor3D-QSAR, molecular docking and molecular dynamics studies of a series of RORγt inhibitors | Full Text | References | PDF (778.7 KB) | Supplemental
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Commentary

Article Commentary
Comment on “Complex disruption effect of natural polyphenols on Bcl-2-Bax: molecular dynamics simulation and essential dynamics study” by S. Verma, A. Singh and A. Mishra
Anselm H.C. Horn
Pages: 1941-1944
Published online: 19 Nov 2014
First Page PreviewforComment on “Complex disruption effect of natural polyphenols on Bcl-2-Bax: molecular dynamics simulation and essential dynamics study” by S. Verma, A. Singh and A. Mishra | Full Text | References | PDF (280.4 KB)
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Articles

Article
Binding of a chromen-4-one Schiff’s base with bovine serum albumin: capping with β-cyclodextrin influences the binding
Sowrirajan Chandrasekaran, Natesan Sudha, D. Premnath & Israel V.M.V. Enoch
Pages: 1945-1956
Published online: 08 Dec 2014
AbstractforBinding of a chromen-4-one Schiff’s base with bovine serum albumin: capping with β-cyclodextrin influences the binding | Full Text | References | PDF (709.1 KB) | Supplemental
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Article
Insight into a molecular interaction force supporting peptide backbones and its implication to protein loops and folding
Qi-Shi Du, Dong Chen, Neng-Zhong Xie, Ri-Bo Huang & Kuo-Chen Chou
Pages: 1957-1972
Published online: 22 Dec 2014
AbstractforInsight into a molecular interaction force supporting peptide backbones and its implication to protein loops and folding | Full Text | References | PDF (984.2 KB)
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Open Access
Article
An insight to the conserved water mediated dynamics of catalytic His88 and its recognition to thyroxin and RBP binding residues in human transthyretin
Avik Banerjee & Bishnu P. Mukhopadhyay
Pages: 1973-1988
Published online: 08 Dec 2014
AbstractforAn insight to the conserved water mediated dynamics of catalytic His88 and its recognition to thyroxin and RBP binding residues in human transthyretin | Full Text | References | PDF (573.9 KB)
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Article
Insight into the impact of environments on structure of chimera C3 of human β-defensins 2 and 3 from molecular dynamics simulations
Qianqian Li, Hui Yu, Xi Zhao & Xuri Huang
Pages: 1989-2002
Published online: 12 Dec 2014
AbstractforInsight into the impact of environments on structure of chimera C3 of human β-defensins 2 and 3 from molecular dynamics simulations | Full Text | References | PDF (1.3 MB) | Supplemental
  • 114 Views
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Article
Protease activated receptor-2 (PAR2): possible target of phytochemicals
Kavita Kumari Kakarala & Kaiser Jamil
Pages: 2003-2022
Published online: 13 Dec 2014
AbstractforProtease activated receptor-2 (PAR2): possible target of phytochemicals | Full Text | References | PDF (1.1 MB)
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Article
Dynamic properties of the native free antithrombin from molecular dynamics simulations: computational evidence for solvent- exposed Arg393 side chain
László Tóth, Attila Fekete, Gábor Balogh, Zsuzsanna Bereczky & István Komáromi
Pages: 2023-2036
Published online: 08 Dec 2014
AbstractforDynamic properties of the native free antithrombin from molecular dynamics simulations: computational evidence for solvent- exposed Arg393 side chain | Full Text | References | PDF (1,010.2 KB) | Supplemental
  • 175 Views
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Article
Unfolding stabilities of two structurally similar proteins as probed by temperature-induced and force-induced molecular dynamics simulations
Biswajit Gorai, Arasu Prabhavadhni & Thirunavukkarasu Sivaraman
Pages: 2037-2047
Published online: 12 Dec 2014
AbstractforUnfolding stabilities of two structurally similar proteins as probed by temperature-induced and force-induced molecular dynamics simulations | Full Text | References | PDF (622.1 KB)
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Article
Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents
Juliana O.S. Giacoppo, Tanos C.C. França, Kamil Kuča, Elaine F.F. da Cunha, Ruben Abagyan, Daiana T. Mancini & Teodorico C. Ramalho
Pages: 2048-2058
Published online: 18 Dec 2014
AbstractforMolecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents | Full Text | References | PDF (604.5 KB)
  • 303 Views
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Article
Conformations of adducts formed between the genotoxic benzo[a]pyrene-7,8-dione and 2′-deoxycytidine
Sun Hee Jeon, Biao Jin, Seog K. Kim & Hyun Mee Lee
Pages: 2059-2068
Published online: 23 Jan 2015
AbstractforConformations of adducts formed between the genotoxic benzo[a]pyrene-7,8-dione and 2′-deoxycytidine | Full Text | References | PDF (396.6 KB)
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