Volume 19, Issue 2, February 2013

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

In this issue (46 articles)

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  1. No Access

    Original Paper

    Molecular and structural insight into plasmodium falciparum RIO2 kinase

    Devendra K. Chouhan, Ashoke Sharon, Chandralata Bal Pages 485-496
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    Original Paper

    Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations

    Napat Songtawee, M. Paul Gleeson, Kiattawee Choowongkomon Pages 497-509
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    Original Paper

    A B3LYP and MP2(full) theoretical investigation into the strength of the C–NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives

    Bao-Hui Li, Wen-jing Shi, Fu-de Ren, Yong Wang Pages 511-519
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    Original Paper

    Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations

    Wanwimon Mokmak, Surasak Chunsrivirot… Pages 521-528
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    Original Paper

    Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes

    Tsung-Yi Lin, Ajay Chaudhari, Shyi-Long Lee Pages 529-538
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  6. Original Paper

    Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain

    Antje Wolf, Karl N. Kirschner Pages 539-549
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    Original Paper

    Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials

    Peijun Xu, Hujun Shen, Lu Yang, Yang Ding, Beibei Li… Pages 551-558
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    Original Paper

    Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study

    Salem Abood Hameed, Saaban K. Alrouby, Rifaat Hilal Pages 559-569
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  9. No Access

    Original Paper

    Looking for high energy density compounds among polynitraminecubanes

    Wei-Jie Chi, Lu-Lin Li, Bu-Tong Li, Hai-Shun Wu Pages 571-580
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    Original Paper

    Insight on the interaction of polychlorobiphenyl with nucleic acid–base

    Soraya Abtouche, Thibaut Very, Antonio Monari… Pages 581-588
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    Original Paper

    Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study

    Zahrabatoul Mosapour Kotena, Reza Behjatmanesh-Ardakani… Pages 589-599
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    Original Paper

    Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation

    Min Cen, Jian Fen Fan, Dong Yan Liu, Xue Zeng Song… Pages 601-611
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    Original Paper

    Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer

    Gundampati Ravi Kumar, Rajasekhar Chikati… Pages 613-621
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  14. No Access

    Original Paper

    A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system

    Benoit Minisini, Emerson Vathonne, Carine Chivas-Joly… Pages 623-629
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    Original Paper

    Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study

    Abir Haloui, Ezzeddine Haloui Pages 631-646
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    DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas

    Tingting Liu, Lijiao Zhao, Rugang Zhong Pages 647-659
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  17. No Access

    Original Paper

    Ion disturbance and clustering in the NaCl water solutions

    Qiang Zhang, Xia Zhang, Dong-Xia Zhao Pages 661-672
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    Original Paper

    Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif

    Sérgio F. Sousa, João T. S. Coimbra, Diogo Paramos… Pages 673-688
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    Original Paper

    Theoretical study of the solvatochromism of a donor-acceptor bithiophene

    Moisés Elías Domínguez, Marcos Caroli Rezende… Pages 689-696
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    Original Paper

    Molecular dipole effects on tuning electron transfer in a porphine–quinone complex: a DFT and TDDFT study

    Oana Cramariuc, Pekka J. Aittala, Terttu I. Hukka Pages 697-704
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