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New Publications

Density-functional expansion methods: Grand challenges

Theory. Chem. Acc., (2012) 131, 1145-1161
DOI: 10.1007/s00214-012-1145-7 Download PDF

Characterization of the Reaction Path and Transition States for RNA Transphosphorylation Models from Theory and Experiment

Angew. Chem. Int. Ed., (2012) 51, 647-651
DOI: 10.1002/anie.201104147 Download PDF

Characterization of the structure and dynamics of the HDV ribozyme in different stages along the reaction path

J. Phys. Chem. Lett., (2011) 2, 2538-2543
DOI: 10.1021/jz201106y Download PDF

Density-functional expansion methods: Generalization of the auxiliary basis

J. Chem. Phys., (2011) 134, 194103
DOI: 10.1063/1.3587052 Download PDF

Influence of C-5 substituted cytosine and related nucleoside analogs on the formation of benzo[a]pyrene diol epoxide-dG adducts 

Nucleic Acids Res., (2011) 39, 3988-4006
DOI: 10.1093/nar/gkq1341 Download PDF

Active participation of Mg2+ ion in the reaction coordinate of RNA self-cleavage catalyzed by the hammerhead ribozymes

DOI: 10.1021/ct100467t Download PDF

Accurate proton affinity and gas-phase basicity values of molecules important in biocatalysis

J. Phys Chem. B, (2010) 114, 13911-13921
DOI: 10.1021/jp107450n Download PDF

Computational mutagenesis studies of hammerhead ribozyme catalysis

J. Am. Chem. Soc., (2010) 132, 13505-13518
DOI: 10.1021/ja105956u Download PDF

Insights into the Role of Conformational Transitions and Metal Ion Binding in RNA Catalysis from Molecular Simulations

DOI: 10.1016/S1574-1400(10)06001-9 Download PDF

Molecular dynamics simulation of bovine pancreatic ribonuclease A - CpA and transition state-like complexes

J. Phys. Chem. B, (2010) 21, 7371-7382
DOI: 10.1021/jp909004y Download PDF

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