Volume 19, Issue 3, March 2013

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

In this issue (47 articles)

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  1. No Access

    Original Paper

    Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study

    Shailesh K. Shahi, Vinay K. Singh, Ashok Kumar… Pages 973-983
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    Original Paper

    Polymerization of miniature fullerenes in the cavity of nanotubes

    O. E. Glukhova, A. S. Kolesnikova, M. M. Slepchenkov Pages 985-990
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    Original Paper

    Drug permeability prediction using PMF method

    Fancui Meng, Weiren Xu Pages 991-997
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    Original Paper

    In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens—a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii

    Amith Abraham, Sunilkumar Puthenpurackal Narayanan… Pages 999-1007
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    Original Paper

    Direct ab initio study on the rate constants of radical C2(A3Πu) + C3H8 reaction

    Rui-Ping Huo, Xiang Zhang, Xu-Ri Huang, Ji-Lai Li… Pages 1009-1018
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    Original Paper

    Theoretical investigation of a novel high density cage compound 4,8,11,14,15–pentanitro-2,6,9,13–tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.13,11. 15,9] pentadecane

    He Lin, Shun-guan Zhu, Lin Zhang, Xin-hua Peng… Pages 1019-1026
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    Original Paper

    Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives

    Mahboobeh Rahimian, Shridhar P. Gejji Pages 1027-1037
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    Original Paper

    Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations

    Xiaodi Niu, Xiaohan Gao, Hongsu Wang, Xin Wang, Song Wang Pages 1039-1047
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    Original Paper

    Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives

    Wei-Jie Chi, Lu-Lin Li, Bu-Tong Li, Hai-Shun Wu Pages 1049-1057
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    Original Paper

    Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study

    Masoud Darvish Ganji, Maryam Mohseni, Anahita Bakhshandeh Pages 1059-1067
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    Original Paper

    Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes

    Wenjie Wu, Yanli Zeng, Xiaoyan Li, Xueying Zhang… Pages 1069-1077
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    Original Paper

    Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy

    Yuan Wang, Cai Qi, Jian-Wei Song, Xin-Qi Zhao… Pages 1079-1087
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    Original Paper

    Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases

    Qi-Xia Song, Zhen-Dong Ding, Jian-Hua Liu, Yan Li… Pages 1089-1098
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    Original Paper

    The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors

    Silvia Bonomo, Paolo Tosco, Marta Giorgis, Marco Lolli… Pages 1099-1107
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    Original Paper

    Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis

    Rosana M. Lobayan, María C. Pérez Schmit, Alicia H. Jubert… Pages 1109-1123
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    Original Paper

    Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study

    Daniel P. Oehme, Robert T. C. Brownlee, David J. D. Wilson Pages 1125-1142
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    Original Paper

    Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes

    Qing Wang, Yue-jie Liu, Jing-xiang Zhao Pages 1143-1151
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    Original Paper

    Specificities of boron disubstituted sumanenes

    Stevan Armaković, Sanja J. Armaković, Jovan P. Šetrajčić… Pages 1153-1166
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    Original Paper

    Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV

    Cui Wei, Liang Desheng, Gao Jian, Luo Fang, Geng Lingling… Pages 1167-1177
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    Original Paper

    In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile

    Chandran Remya, Kalarickal Vijayan Dileep, Ignatius Tintu… Pages 1179-1194
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