Rutgers Main | CIRC | Quantitative Biology   
-

New Publications

Multipolar Ewald Methods. I. Theory, Accuracy, and Performance

J. Chem. Theory Comput., (2015) 11, 436-450
DOI: 10.1021/ct5007983 Download PDF

Structural fidelity and NMR relaxation analysis in a prototype RNA hairpin

RNA, (2015) 21, 963-974
DOI: 10.1261/rna.047357.114 Download PDF

Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions

Chem. Eur. J., (2014) 20, 14336-14343
DOI: 10.1002/chem.201403862 Download PDF

Recent advances toward a general purpose linear-scaling quantum force field

Acc. Chem. Res., (2014) 47, 2812–2820
DOI: 10.1021/ar500103g Download PDF

Linear Free Energy Relationships in RNA Transesterification: Theoretical Models to Aid Experimental Interpretations

Phys. Chem. Chem. Phys., (2014) 16, 15846-15855
DOI: 10.1039/C4CP01050G Download PDF

Altered (transition) states: mechanisms of solution and enzyme catalyzed RNA 2'-O-transphosphorylation

Curr. Opin. Chem. Biol., (2014) 21C, 96-102
DOI: 10.1016/j.cbpa.2014.06.010. Download PDF

Ab Initio Path-Integral Calculations of  Kinetic and Equilibrium Isotope Effects on Base-Catalyzed RNA Transphosphorylation Models 

J. Comput. Chem., (2014) 35, 1302-1316
DOI: 10.1002/jcc.23628 Download PDF

Molecular Dynamics Simulation of Nitrobenzene Dioxygenase Using AMBER Force Field

J. Chem. Theory Comput., (2014) 10, 2246-2254
DOI: 10.1021/ct500205z Download PDF

Evidence for the role of active site residues in the hairpin ribozyme from molecular simulations along the reaction path

J. Am. Chem. Soc., (2014) 136, 7789-7792
DOI: 10.1021/ja500180q Download PDF

Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods

J. Chem. Theory Comput., (2014) 10, 1538–1545
DOI: 10.1021/ct401013s Download PDF

Pages