Timothy J. Giese

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

J. Chem. Inf. Model., (2018) 58, 2043-2050
DOI: 10.1021/acs.jcim.8b00462

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method

J. Chem. Theory Comput., (2018) 14, 1564–1582
DOI: 10.1021/acs.jctc.7b01175 Download PDF

Quantum mechanical force fields for condensed phase molecular simulations

J. Phys.: Condens. Matter, (2017) 29, 383002-383016
DOI: 10.1088/1361-648X/aa7c5c Download PDF

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

J. Chem. Theory Comput., (2017) 13, 3975-3984
DOI: 10.1021/acs.jctc.7b00161 Download PDF

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

Biochemistry, (2017) 56, 2985-2994
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

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