Rutgers Main | CIRC | Quantitative Biology   
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Ming Huang

Nucleic acid reactivity: challenges for next-generation semiempirical quantum models

J. Comput. Chem., (2015) 36, 1370-1389
DOI: 10.1002/jcc.23933 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

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

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

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

Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach

J. Chem. Theory Comput., (2014) 10, 24-34
DOI: 10.1021/ct400691f 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

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations

DOI: 10.1021/acs.jctc.7b00161 Download PDF