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Journal of Computational Chemistry|June 5, 2007
Improving the efficiency of the NEB reaction path finding algorithmIgnacio Fdez Galván, Martin J FieldJournal of Computational Chemistry|January 27, 2007
Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation methodRavichandra Mutyala, R N Reddy, M Sumakanth, et al.Journal of Computational Chemistry|January 27, 2007
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanicsCeline Roux, Nohad Gresh, Lalith E Perera, et al.Journal of Computational Chemistry|February 3, 2007
Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation studyViwat Vchirawongkwin, Thomas S Hofer, Bernhard R Randolf, et al.Journal of Computational Chemistry|February 3, 2007
New computational strategy to analyze the interactions of ERalpha and ERbeta with different ERE sequencesAnna Marabotti, Giovanni Colonna, Angelo FacchianoJournal of Computational Chemistry|February 3, 2007
Computational chemistry approach to protein kinase recognition using 3D stochastic van der Waals spectral momentsHumberto González-Díaz, Liane Saíz-Urra, Reinaldo Molina, et al.Journal of Computational Chemistry|January 24, 2007
Improved grid-based algorithm for Bader charge allocationEdward Sanville, Steven D Kenny, Roger Smith, et al.Journal of Computational Chemistry|February 7, 2007
2D-RNA-coupling numbers: a new computational chemistry approach to link secondary structure topology with biological functionHumberto González-Díaz, Guillermín Agüero-Chapin, Javier Varona, et al.Journal of Computational Chemistry|February 7, 2007
Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in waterViwat Vchirawongkwin, Thomas S Hofer, Bernhard R Randolf, et al.Journal of Computational Chemistry|January 16, 2007
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysisRobert A Distasio, Ryan P Steele, Young Min Rhee, et al.Pageof 598