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Journal of Computational Chemistry|July 16, 2005
Nonuniform charge scaling (NUCS): a practical approximation of solvent electrostatic screening in proteinsSonja M Schwarzl, Danzhi Huang, Jeremy C Smith, et al.Journal of Computational Chemistry|July 27, 2005
Deterministic global optimization of molecular structures using interval analysisYoudong Lin, Mark A StadtherrJournal of Computational Chemistry|January 22, 2004
A hydration study of (1-->4) and (1-->6) linked alpha-glucans by comparative 10 ns molecular dynamics simulations and 500-MHz NMRFrancisco Corzana, Mohammed S Motawia, Catherine Hervé Du Penhoat, et al.Journal of Computational Chemistry|November 5, 2004
Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic moleculesZhong-Zhi Yang, Li-Dong Gong, Dong-Xia Zhao, et al.Journal of Computational Chemistry|October 8, 2004
A force-field description of short-range repulsions for high density alkane molecular dynamics simulationsJoseph M Hayes, James C Greer, David A Morton-BlakeJournal of Computational Chemistry|July 21, 2004
Models for the treatment of crystalline solids and surfacesKarl Jug, Thomas BredowJournal of Computational Chemistry|September 30, 2003
Molecular caps for full quantum mechanical computation of peptide-water interaction energyD W Zhang, X H Chen, J Z H ZhangJournal of Computational Chemistry|September 30, 2003
Molecular integrals over the gauge-including atomic orbitals. II. The Breit-Pauli interactionKazuhiro IshidaJournal of Computational Chemistry|July 7, 2005
Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI: chemical shift analysis of his to gain 3D structure and protonation state informationPéter Hudáky, András PerczelJournal of Computational Chemistry|June 23, 2005
A path from I(h) to C1 symmetry for C20 cage moleculeZhigang Wang, Keyan Lian, Shoufu Pan, et al.Pageof 593