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journals/jcc/ChangLSHHHWHP09 share record
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Wen-Chi Chang , Tzong-Yi Lee , Dray-Ming Shien , Justin Bo-Kai Hsu , Jorng-Tzong Horng , Po-Chiang Hsu , Ting-Yuan Wang , Hsien-Da Huang , Rong-Long Pan : Incorporating support vector machine for identifying protein tyrosine sulfation sites. J. Comput. Chem. 30 (15 ) : 2526-2537 (2009 )share record
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Shih-Wei Chao , Arvin Huang-Te Li , Sheng D. Chao : Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials. J. Comput. Chem. 30 (12 ) : 1839-1849 (2009 )share record
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Hsin-Tsung Chen , Jee-Gong Chang , Hui-Lung Chen , Shin-Pon Ju : Identifying the O2 diffusion and reduction mechanisms on CeO2 electrolyte in solid oxide fuel cells: A DFT + U study. J. Comput. Chem. 30 (15 ) : 2433-2442 (2009 )share record
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Ke Chen , Yingfu Jiang , Li Du , Lukasz A. Kurgan : Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs. J. Comput. Chem. 30 (1 ) : 163-172 (2009 )export record
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journals/jcc/ChenLFLSZYZFLC09 share record
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Lei Chen , Lin Lu , Kairui Feng , Wenjin Li , Jie Song , Lulu Zheng , Youlang Yuan , Zhenbing Zeng , Kai-Yan Feng , Wen-Cong Lu , Yudong Cai : Multiple classifier integration for the prediction of protein structural classes. J. Comput. Chem. 30 (14 ) : 2248-2254 (2009 )share record
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Weiyang Chen , Bo Liao , Wen Zhu , Hao Liu , Qingguang Zeng : An ant colony pairwise alignment based on the dot plots. J. Comput. Chem. 30 (1 ) : 93-97 (2009 )share record
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Weiyang Chen , Bo Liao , Wen Zhu , Xuyu Xiang : Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm. J. Comput. Chem. 30 (13 ) : 2031-2038 (2009 )share record
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Shuang Chen , Jing Ma : Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions. J. Comput. Chem. 30 (13 ) : 1959-1972 (2009 )share record
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Xiaohua Chen , Dianxiang Xing , Liang Zhang , Robert I. Cukier , Yuxiang Bu : Effect of metal ions on radical type and proton-coupled electron transfer channel: sigma-Radical vs pi-radical and sigma-channel vs pi-channel in the imide units. J. Comput. Chem. 30 (16 ) : 2694-2705 (2009 )share record
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Mengen Chen , Wei Yang : On-the-path random walk sampling for efficient optimization of minimum free-energy path. J. Comput. Chem. 30 (11 ) : 1649-1653 (2009 )export record
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journals/jcc/ChengJWLLL09 share record
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Wan-Chun Cheng , Soonmin Jang , Chen-Chang Wu , Ren-Jie Lin , Hsiu-Feng Lu , Feng-Yin Li : Site specificity of the alpha C-H bond dissociation energy for a naturally occurring beta-hairpin peptide - An ab initio study. J. Comput. Chem. 30 (3 ) : 407-414 (2009 )share record
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Sandro Chiodo , Nino Russo : One-electron spin-orbit contribution by effective nuclear charges. J. Comput. Chem. 30 (5 ) : 832-839 (2009 )share record
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Art E. Cho , David Rinaldo : Extension of QM/MM docking and its applications to metalloproteins. J. Comput. Chem. 30 (16 ) : 2609-2616 (2009 )share record
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Clara D. Christ , Wilfred F. van Gunsteren : Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation. J. Comput. Chem. 30 (11 ) : 1664-1679 (2009 )share record
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Oliver J. Clarke , Martin J. Parker : Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model. J. Comput. Chem. 30 (4 ) : 621-630 (2009 )share record
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Riccardo Concu , Gianni Podda , Eugenio Uriarte , Humberto González Díaz : Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials. J. Comput. Chem. 30 (9 ) : 1510-1520 (2009 )export record
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journals/jcc/CramariucHRL09 share record
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Oana Cramariuc , Terttu I. Hukka , Tapio T. Rantala , Helge Lemmetyinen : Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad. J. Comput. Chem. 30 (8 ) : 1194-1201 (2009 )share record
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Lonnie D. Crosby , Shawn M. Kathmann , Theresa L. Windus : Implementation of dynamical nucleation theory with quantum potentials. J. Comput. Chem. 30 (5 ) : 743-749 (2009 )share record
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Inmaculada García Cuesta , Alfredo M. J. Sánchez De Merás , Stefano Pelloni , Paolo Lazzeretti : Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene. J. Comput. Chem. 30 (4 ) : 551-564 (2009 )share record
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Sofie Van Damme , Patrick Bultinck : Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J. Comput. Chem. 30 (12 ) : 1749-1757 (2009 )share record
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Payel Das , Jingyuan Li , Ajay K. Royyuru , Ruhong Zhou : Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity. J. Comput. Chem. 30 (11 ) : 1654-1663 (2009 )share record
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Ujjal Das , Krishnan Raghavachari : Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations. J. Comput. Chem. 30 (12 ) : 1872-1881 (2009 )export record
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journals/jcc/DelalandeFGB09 share record
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Olivier Delalande , Nicolas Férey , Gilles Grasseau , Marc Baaden : Complex molecular assemblies at hand via interactive simulations. J. Comput. Chem. 30 (15 ) : 2375-2387 (2009 )share record
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Chao Deng , Xiao-Peng Wu , Xiao-Ming Sun , Yi Ren , Ying-Hong Sheng : Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysis. J. Comput. Chem. 30 (2 ) : 285-294 (2009 )share record
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Pedro A. Derosa : A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers. J. Comput. Chem. 30 (8 ) : 1220-1228 (2009 )export record
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journals/jcc/DevereuxPM09 share record
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Michael Devereux , Paul L. A. Popelier , Iain M. McLay : Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. J. Comput. Chem. 30 (8 ) : 1300-1318 (2009 )export record
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journals/jcc/DkhissiDBP09 share record
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Ahmed Dkhissi , Jean Marie Ducéré , Ralf Blossey , Claude Pouchan : Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers? J. Comput. Chem. 30 (8 ) : 1179-1184 (2009 )export record
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journals/jcc/DonckelsPVB09 share record
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Brecht M. R. Donckels , Dirk J. W. De Pauw , Peter A. Vanrolleghem , Bernard De Baets : A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models. J. Comput. Chem. 30 (13 ) : 2064-2077 (2009 )share record
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Qishi Du , Ri-Bo Huang , Yu-Tuo Wei , Zong-Wen Pang , Li-Qin Du , Kuo-Chen Chou : Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design. J. Comput. Chem. 30 (2 ) : 295-304 (2009 )export record
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journals/jcc/EckertLKKKD09 share record
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Frank Eckert , Ivo Leito , Ivari Kaljurand , Agnes Kütt , Andreas Klamt , Michael Diedenhofen : Prediction of acidity in acetonitrile solution with COSMO-RS. J. Comput. Chem. 30 (5 ) : 799-810 (2009 )