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New Publications

A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations

J. Chem. Theory Comput., (2013) 9, 153-164
DOI: 10.1021/ct300703z Download PDF

Exact Relation between Potential of Mean Force and Free-Energy Profile

J. Chem. Theory Comput., (2012) 8, 3998-4003
DOI: 10.1021/ct300392f Download PDF

Mapping l1 ligase ribozyme conformational switch

J. Mol. Biol., (2012) 423, 106-122
DOI: 10.1016/j.jmb.2012.06.035 Download PDF

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

J. Phys Chem. A, (2012) 116, 9131-9141
DOI: 10.1021/jp306239c Download PDF

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

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