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Journal of Computational Chemistry|March 4, 2005
Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. II. Application to systems comprising first-order chemical reactionsManfred RudolphJournal of Computational Chemistry|March 9, 2005
A simple method for faster nonbonded force evaluationsMin-Yi Shen, Karl F FreedJournal of Computational Chemistry|March 9, 2005
Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scalingEric J Sorin, Vijay S PandeJournal of Computational Chemistry|September 14, 2004
A dynamic lattice searching method for fast optimization of Lennard-Jones clustersXueguang Shao, Longjiu Cheng, Wensheng CaiJournal of Computational Chemistry|September 14, 2004
Component-based integration of chemistry and optimization softwareJoseph P Kenny, Steven J Benson, Yuri Alexeev, et al.Journal of Computational Chemistry|September 14, 2004
Hybridized particle swarm algorithm for adaptive structure training of multilayer feed-forward neural network: QSAR studies of bioactivity of organic compoundsQi Shen, Jian-Hui Jiang, Chen-Xu Jiao, et al.Journal of Computational Chemistry|September 14, 2004
Preprocessing of rotamers for protein design calculationsPremal S Shah, Geoffrey K Hom, Stephen L MayoJournal of Computational Chemistry|September 24, 2004
Large-scale molecular dynamics simulations of HLA-A*0201 complexed with a tumor-specific antigenic peptide: can the alpha3 and beta2m domains be neglected?Shunzhou Wan, Peter Coveney, Darren R FlowerJournal of Computational Chemistry|September 25, 2004
The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexesRobert J Deeth, Natalie FeyJournal of Computational Chemistry|June 30, 2004
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellationHui Li, Jan H JensenPageof 598