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Journal of Computational Chemistry|June 2, 2006
A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulationsVincent Kräutler, Philippe H HünenbergerJournal of Computational Chemistry|April 5, 2007
Can a physics-based, all-atom potential find a protein's native structure among misfolded structures? I. Large scale AMBER benchmarkingLiliana Wroblewska, Jeffrey SkolnickJournal of Computational Chemistry|January 18, 2007
Theoretical study and rate constant calculation for reaction of CF(3)CH(2)OH with OHYing Wang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Computational Chemistry|January 18, 2007
Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme groupDorota Rutkowska-Zbik, Malgorzata Witko, Grazyna StochelJournal of Computational Chemistry|January 18, 2007
Point scattering: a new geometric invariant with applications from (nano)clusters to biomoleculesErnesto EstradaJournal of Computational Chemistry|January 18, 2007
Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree-Fock methodTerutaka Yoshizawa, Masahiko HadaJournal of Computational Chemistry|January 18, 2007
Optimized Monte Carlo sampling in forward-backward semiclassical dynamicsJeb Kegerreis, Nancy MakriJournal of Computational Chemistry|January 18, 2007
Generation of basis sets with high degree of fulfillment of the Hellmann-Feynman theoremJ Fernández Rico, R López, I Ema, et al.Journal of Computational Chemistry|January 18, 2007
Site specificity of alpha-H abstraction reaction among secondary structure motif--an ab initio studyHsiu-Feng Lu, Feng-Yin Li, S H LinJournal of Computational Chemistry|January 18, 2007
Finite group theory for large systems. 3. Symmetry-generation of reduced matrix elements for icosahedral C(20) and C(60) moleculesM L EllzeyPageof 598