Rutgers Main | CIRC | Quantitative Biology   
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Haoyuan Chen

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

Characterization of the three-dimensional free energy manifold for the uracil ribonucleoside from asynchronous replica exchange simulations

J. Chem. Theory Comput., (2015) 11, 373-377
DOI: 10.1021/ct500776j Download PDF

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

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

Multipolar Ewald Methods. II. Applications Using a Quantum Mechanical Force Field

J. Chem. Theory Comput., (2015) 11, 451-461
DOI: 10.1021/ct500799g 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

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

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

J. Chem. Theory Comput., (2014) 10, 1086–1098
DOI: 10.1021/ct401035t Download PDF

A Variational Linear-Scaling Framework to Build Practical, Efficient Next-Generation Orbital-Based Quantum Force Fields

J. Chem. Theory Comput., (2013) 9, 1417-1427
DOI: 10.1021/ct3010134 Download PDF