Volume 18, Issue 9, September 2012

ISSN: 1610-2940 (Print) 0948-5023 (Online)

In this issue (54 articles)

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  1. No Access

    Original Paper

    Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face

    Chunyu Chen, Mingzhu Xia, Lei Wu, Chao Zhou, Fengyun Wang Pages 4007-4012
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    Original Paper

    Interaction of wild type, G68R and L125M isoforms of the arylamine-N-acetyltransferase from Mycobacterium tuberculosis with isoniazid: a computational study on a new possible mechanism of resistance

    Ricardo Martins Ramos, Janaína Menezes Perez… Pages 4013-4024
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    Original Paper

    “Russian doll” complexes of [n]cycloparaphenylenes: a theoretical study

    Serguei Fomine, Mikhail G. Zolotukhin, Patricia Guadarrama Pages 4025-4032
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    Original Paper

    Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening

    Cui Li, Weiqiang Lu, Chunhua Lu, Wen Xiao, Xu Shen… Pages 4033-4042
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    Original Paper

    Structure and energetics of small iron clusters

    Keitel Cervantes-Salguero, Jorge M. Seminario Pages 4043-4052
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    Original Paper

    A novel dimerization interface of cyclic nucleotide binding domain, which is disrupted in presence of cAMP: implications for CNG channels gating

    Ivan Y. Gushchin, Valentin I. Gordeliy, Sergei Grudinin Pages 4053-4060
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    Original Paper

    CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase

    Osvaldo A. Santos-Filho, Delphine Forge, Lucas V. B. Hoelz… Pages 4061-4072
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    Original Paper

    The basic antioxidant structure for flavonoid derivatives

    Anna P. S. Mendes, Rosivaldo S. Borges… Pages 4073-4080
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  9. No Access

    Original Paper

    XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations

    Cesar T. Campos, Francisco E. Jorge, Júlia M. A. Alves Pages 4081-4088
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    Original Paper

    Probing the structure of Leishmania major DHFR TS and structure based virtual screening of peptide library for the identification of anti-leishmanial leads

    Rajalakshmi Rajasekaran, Yi-Ping Phoebe Chen Pages 4089-4100
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  11. No Access

    Original Paper

    In silico identification and characterization of 1-aminocyclopropane-1-carboxylate deaminase from Phytophthora sojae

    Nidhi Singh, Sudhanshu Kashyap Pages 4101-4111
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  12. No Access

    Original Paper

    DFT study of the interaction between the conjugated fluorescein and dabcyl system, using fluorescene quenching method

    Mónica Alvarado-González, Marco Gallo… Pages 4113-4120
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    Original Paper

    The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs

    Jabir H. Al-Fahemi Pages 4121-4129
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    Original Paper

    Analyzing of expression of novel polypeptide complexes consisting of Shiga toxin B subunit and Adherence Fimbriae of Escherichia coli based on in silico modeling

    Zeinab Noroozian, Mana Oloomi, Saeid Bouzari Pages 4131-4139
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    Original Paper

    Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching

    Yuanzuo Li, Ying Shi, Maodu Chen, Yongqing Li, Runzhou Su… Pages 4141-4149
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    Original Paper

    The quantum chemical study of the electronic states of S2Cl and its monovalent ions

    Jiří Czernek, Oldřich Živný Pages 4151-4157
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  17. Original Paper

    Antifungal effect of 4-arylthiosemicarbazides against Candida species. Search for molecular basis of antifungal activity of thiosemicarbazide derivatives

    Agata Siwek, Joanna Stefańska, Katarzyna Dzitko… Pages 4159-4170
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    Original Paper

    Structures, energies and bonding in neutral and charged Li microclusters

    Diana Yepes, Steven Robert Kirk, Samantha Jenkins… Pages 4171-4189
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  19. No Access

    Original Paper

    A rotary nano ion pump: a molecular dynamics study

    A. Lohrasebi, M. Feshanjerdi Pages 4191-4197
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    Original Paper

    Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells

    Ahmad Irfan, Naz Hina, Abdullah G. Al-Sehemi… Pages 4199-4207
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