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New Publications

A Modified Divide-and-Conquer Linear-Scaling Quantum Force Field with Multipolar Charge Densities

DOI: 10.4032/9789814613934 Download PDF

Ribozyme catalysis with a twist: the active state of the twister ribozyme in solution predicted from molecular simulation

J. Am. Chem. Soc., (2016) 138, 3058-3065
DOI: 10.1021/jacs.5b12061 Download PDF

Isotope effect analyses provide evidence for an altered transition state for RNA 2'-O-transphosphorylation catalyzed by Zn2+

Chem Commun (Camb)., (2016) 52, 4462-4465
DOI: 10.1039/C5CC10212J Download PDF

An active site rearrangement within the Tetrahymena group I ribozyme releases nonproductive interactions and allows formation of catalytic interactions.

RNA, (2016) 22, 32-48
DOI: 10.1261/rna.053710.115 Download PDF

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

J. Chem. Phys, (2015) 143, 234111
DOI: 10.1063/1.4937166 Download PDF

Force Field for Mg2+, Mn2+, Zn2+, and Cd2+ Ions That Have Balanced Interactions with Nucleic Acids

J. Phys. Chem. B., (2015) 119, 15460-15460
DOI: 10.1021/acs.jpcb.5b10423 Download PDF

Integration of kinetic isotope effect analyses to elucidate ribonuclease mechanism

Biochim Biophys Acta, (2015) 1854, 1801-1808
DOI: 10.1016/j.bbapap.2015.04.022 Download PDF

Enzyme transition states from theory and experiment

Biochim. Biophys. Acta, (2015) 1854, 1727–1728
DOI: 10.1016/j.bbapap.2015.08.006 Download PDF

Heavy Atom Labeled Nucleotides for Measurement of Kinetic Isotope Effects

Biochim. Biophys. Acta, (2015) 1854, 1737-1745
DOI: 10.1016/j.bbapap.2015.03.007 Download PDF

Effect of Zn2+ binding and enzyme active site on the transition state for RNA 2'-O-transphosphorylation interpreted through kinetic isotope effects

Biochim. Biophys. Acta, (2015) 1854, 1795-1800
DOI: 10.1016/j.bbapap.2015.02.022. Download PDF

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