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Journal of Computational Chemistry|February 6, 2007
Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite with guanineN R Jena, P C MishraJournal of Computational Chemistry|February 7, 2007
A comparative study of molecular dynamics in Cartesian and in internal coordinates: dynamical instability in the latter caused by nonlinearity of the equations of motionSang-Ho Lee, Kim Palmo, Samuel KrimmJournal of Computational Chemistry|February 7, 2007
"Quasi flexible" automatic docking processing for studying stereoselective recognition mechanisms, part 2: Prediction of DeltaDeltaG of complexation and 1H-NMR NOE correlationS Alcaro, F Gasparrini, O Incani, et al.Journal of Computational Chemistry|December 23, 2006
Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase--a contribution from quantum chemical studiesS A De Marothy, M R A Blomberg, P E M SiegbahnJournal of Computational Chemistry|December 23, 2006
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuationsRoss C Walker, Ian P Mercer, Ian R Gould, et al.Journal of Computational Chemistry|December 23, 2006
SODOCK: swarm optimization for highly flexible protein-ligand dockingHung-Ming Chen, Bo-Fu Liu, Hui-Ling Huang, et al.Journal of Computational Chemistry|December 23, 2006
Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energiesM Rami Reddy, U C Singh, Mark D ErionJournal of Computational Chemistry|December 23, 2006
Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexesJose M Hermida-Ramón, Ana M GrañaJournal of Computational Chemistry|December 30, 2006
Nearest-neighbor nonparametric method for estimating the configurational entropy of complex moleculesVladimir Hnizdo, Eva Darian, Adam Fedorowicz, et al.Journal of Computational Chemistry|December 30, 2006
Selected excitation for CAS-SDCI calculationsBenoît Bories, Daniel Maynau, Marie-Laure BonnetPageof 598