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New Publications

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

Identification of dynamical hinge points of the L1 ligase molecular switch

RNA, (2010) 16, 769-780
DOI: 10.1261/rna.1897810 Download PDF

Exocyclic deoxyadenosine adducts of 1,2,3,4-Diepoxybutane: Synthesis, structural elucidation, and mechanistic studie

Chem. Res. Toxicol., (2010) 23, 118-133
DOI: 10.1021/tx900312e Download PDF

Threshold occupancy and specific cation binding modes in the hammerhead ribozyme active site are required for active conformation

J. Mol. Biol., (2009) 388, 195-206
DOI: 10.1016/j.jmb.2009.02.054 Download PDF

Density functional study of the C5 cytosine substitution influence on base paired guanine

Theory. Chem. Acc., (2009) 122, 179-188
DOI: 10.1007/s00214-008-0497-5 Download PDF

Description of phosphate hydrolysis reactions with the self-consistent-charge density-functional-tight-binding (SCC-DFTB) theory. 1. Parameterization

J. Chem. Theory Comput., (2008) 4, 2067-2084
DOI: 10.1021/ct800330d Download PDF

Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities

J. Comput. Chem., (2008) 29, 1895-1904
DOI: 10.1002/jcc.20946 Download PDF

Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases

RNA, (2008) 14, 1501-1507
DOI: 10.1261/rna.863108 Download PDF

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