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Journal of Computational Chemistry|December 17, 2008
Efficient table lookup without inverse square roots for calculation of pair wise atomic interactions in classical simulationsLennart NilssonJournal of Computational Chemistry|December 31, 2008
Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlationsUjjal Das, Krishnan RaghavachariJournal of Computational Chemistry|December 31, 2008
Prediction of human cytochrome P450 2B6-substrate interactions using hierarchical support vector regression approachMax K Leong, Yen-Ming Chen, Tzu-Hsien ChenJournal of Computational Chemistry|December 31, 2008
Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by using a dielectric chemical bond methodHuaiyong Li, Siyuan Zhang, Shihong Zhou, et al.Journal of Computational Chemistry|January 9, 2009
Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptorsFrederik TielensJournal of Computational Chemistry|January 9, 2009
Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithmXia Wu, Wensheng Cai, Xueguang ShaoJournal of Computational Chemistry|January 9, 2009
Blind docking of 260 protein-ligand complexes with EADock 2.0Aurélien Grosdidier, Vincent Zoete, Olivier MichielinJournal of Computational Chemistry|January 9, 2009
Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithmWeiyang Chen, Bo Liao, Wen Zhu, et al.Journal of Computational Chemistry|October 30, 2007
A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of waterLívia B Pártay, György Hantal, Pál Jedlovszky, et al.Journal of Computational Chemistry|July 10, 2008
Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug designQi-Shi Du, Ri-Bo Huang, Yu-Tuo Wei, et al.Pageof 598