Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives

By Popelier P.   Smith P.   Chaudry U.  

Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 11, 2004-11 ,pp. : 709-718

Springer Publishing Company

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Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics

By Hammond Philip   Wu Yudong   Harris Rebecca   Minehardt Todd   Car Roberto   Schmitt Jeffrey  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 1, 2005-01 ,pp. : 1-15

Springer Publishing Company

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Structure-activity relationships for a new family of sulfonylurea herbicides

By Wang Jian-Guo   Li Zheng-Ming   Ma Ning   Wang Bao-Lei   Jiang Lin   Pang Siew   Lee Yu-Ting   Guddat Luke   Duggleby Ronald  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 11, 2005-11 ,pp. : 801-820

Springer Publishing Company

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Quantitative Structure–activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using the k Nearest Neighbor Method and QSAR-based Database Mining

By Medina-Franco Jose   Golbraikh Alexander   Oloff Scott   Castillo Rafael   Tropsha Alexander  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 4, 2005-04 ,pp. : 229-242

Springer Publishing Company

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Modelling of carbohydrate–aromatic interactions: ab initio energetics and force field performance

By Spiwok Vojtěch   Lipovová Petra   Skálová Tereza   Vondráčková Eva   Dohnálek Jan   Hašek Jindřich   Králová Blanka  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 12, 2005-12 ,pp. : 887-901

Springer Publishing Company

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