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  • Publication
  • Sep 8, 2015
Torsion angle preference and energetics of small-molecule ligands bound to proteins
Hao, et al. J. Chem. Inf. Model, 2007, 47, 2242-2252
  • Publication
  • Sep 8, 2015
Close intramolecular sulfur-oxygen contacts: Modified force field parameters for improved conformation generation
Lupyan, et al. J. Comput. Aided Mol. Des., 2012, 26, 1195-1205
  • Publication
  • Sep 8, 2015
Unexpected Cleavage of 2-Azido-2-(hydroxymethyl)oxetanes: Conformation Determines Reaction Pathway-
Farber, et al. J. Org. Chem., 2010, 75, 7565-7572
  • Publication
  • Sep 8, 2015
DFT Study on the Catalytic Reactivity of a Functional Model Complex for Intradiol-Cleaving Dioxygenases
Georgiev, et al. J. Phys. Chem. B, 2010, 114, 5878-5885
  • Publication
  • Sep 8, 2015
Understanding Rubredoxin Redox Potentials: Role of H-Bonds on Model Complexes
Ga’miz-Herna’ndez, et al. J. Chem. Theory Comput., 2009, 5, 2898-2908
  • Publication
  • Sep 8, 2015
Modeling of isotope effects on binding oxamate to lactic dehydrogenase
Swiderek K., et al. J. Phys. Chem. B, 2009, 113, 12782-12789
  • Publication
  • Sep 8, 2015
Computational modeling of the electronic structure of Oligothiophenes with various side chains
Wang T., et al. J. Phys. Chem. C, 2009, 113, 2553-2561
  • Publication
  • Sep 8, 2015
QM/MM simulation on P450 BM3 enzyme catalysis mechanism
Tian L., et al. J. Chem. Theory Comput., 2009, 5, 1421-1431
  • Publication
  • Sep 8, 2015
Protonation states of the chromophore of denatured green fluorescent proteins predicted by ab initio calculations
El Yazal, et al. J. Am. Chem. Soc., 2000, 122, 11411-11415
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