Rutgers Main | CIRC | Quantitative Biology   
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Timothy J. Giese

Divalent Metal Ion Activation of a Guanine General Base in the Hammerhead Ribozyme: Insights from Molecular Simulations

Biochemistry, ASAP ,
DOI: 10.1021/acs.biochem.6b01192 Download PDF

Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation

J. Chem. Theory Comput., (2016) 12, 2611-2632
DOI: 10.1021/acs.jctc.6b00198 Download PDF

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions

J. Chem. Phys., (2016) 144, 164115
DOI: 10.1063/1.4946779 Download PDF

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

DOI: 10.4032/9789814613934 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

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

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

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

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