Volume 19, Issue 1, January 2013

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

In this issue (45 articles)

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  1. Original Paper

    Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

    James J. P. Stewart Pages 1-32
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    Original Paper

    Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones

    P. Ravi, Bonige K. Babu, Suyra P. Tewari Pages 33-48
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    Original Paper

    Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method

    Shujuan Yao, Huayong Chen, Shu Jiang, Xin Shao… Pages 49-55
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    Original Paper

    Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound

    Guo-zheng Zhao, Ming Lu Pages 57-64
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    Original Paper

    Rectifying behavior of charge transfer complexes of tetrakis(dimethylamino)ethene with acceptor molecules: a theoretical study

    Serguei Fomine Pages 65-71
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    Original Paper

    MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures

    Huajie Feng, Wei Gao, Jingjing Nie, Jing Wang… Pages 73-82
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    Original Paper

    A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes

    Jing-mei Wang, Zhi-ming Li, Quan-rui Wang, Feng-gang Tao Pages 83-95
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    Original Paper

    Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits

    Mohammad T. Baei, Ali Ahmadi Peyghan, Masoumeh Moghimi… Pages 97-107
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    Original Paper

    Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study

    Minal More, Swagata Pahari, Sudip Roy, Arun Venkatnathan Pages 109-118
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    Original Paper

    Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3)

    Anders Poulsen, Anthony William, Stéphanie Blanchard… Pages 119-130
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    Original Paper

    Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene

    Liang Bian, Yuanjie Shu, Jinbao Xu, Lei Wang Pages 131-138
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    Original Paper

    Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications

    Xiao-Hua Xie, Wei Shen, Rong-Xing He, Ming Li Pages 139-149
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    Original Paper

    Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors

    Jian-Hua Zhao, Hsuan-Liang Liu, Pavadai Elumalai… Pages 151-162
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    Original Paper

    Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol

    Shu-sen Zhao, Wen-jing Shi, Jian-long Wang Pages 163-171
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    Original Paper

    Dependence of the optical absorption and Na+ binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation

    Esra Kasapbasi, Mine Yurtsever Pages 173-178
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    Original Paper

    Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies

    Renata V. Bueno, Ney R. Toledo, Bruno J. Neves… Pages 179-192
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    Original Paper

    Performance comparison of computational methods for modeling alpha-helical structures

    Alexandru Lupan, Attila-Zsolt Kun, Francisco Carrascoza… Pages 193-203
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    Original Paper

    Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation

    Ming Wah Wong, Huifang Xie, Soo Tin Kwa Pages 205-213
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    Original Paper

    Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes

    Nabanita Saikia, Ramesh C. Deka Pages 215-226
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    Original Paper

    A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors

    Durg Vijay Singh, Madan M. Godbole, Krishna Misra Pages 227-238
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