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Journal of Computational Chemistry|May 11, 2006
Dramatic performance enhancements for the FASTER optimization algorithmBenjamin D Allen, Stephen L MayoJournal of Computational Chemistry|July 27, 2006
Structure of the virus capsid protein VP1 of enterovirus 71 predicted by some homology modeling and molecular docking studiesYi-Yu Ke, Yun-Chu Chen, Thy-Hou LinJournal of Computational Chemistry|July 27, 2006
Development of a general quantum-chemical descriptor for steric effects: density functional theory based QSAR study of herbicidal sulfonylurea analoguesZhen Xi, Zhihong Yu, Congwei Niu, et al.Journal of Computational Chemistry|July 27, 2006
Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compoundsMeng-Sheng Liao, John D Watts, Ming-Ju HuangJournal of Computational Chemistry|July 27, 2006
Genetic algorithms for protein conformation sampling and optimization in a discrete backbone dihedral angle spaceYuedong Yang, Haiyan LiuJournal of Computational Chemistry|June 21, 2006
DFT models for copper(II) bispidine complexes: structures, stabilities, isomerism, spin distribution, and spectroscopyMihail Atanasov, Peter Comba, Bodo Martin, et al.Journal of Computational Chemistry|April 1, 2005
Electrostatic energies and forces computed without explicit interparticle interactions: a linear time complexity formulationRobert J Petrella, Martin KarplusJournal of Computational Chemistry|April 9, 2005
Translation of STO charge distributionsJ Fernández Rico, R López, I Ema, et al.Journal of Computational Chemistry|May 13, 2005
Incorporating hidden Markov models for identifying protein kinase-specific phosphorylation sitesHsien-Da Huang, Tzong-Yi Lee, Shih-Wei Tzeng, et al.Journal of Computational Chemistry|April 13, 2005
Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anionIa I Dobrogorskaia-Méreau, A V NemukhinPageof 594