Rutgers Main | CIRC | Quantitative Biology   
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Tai-Sung Lee

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP

J. Comput. Aided Mol. Des., (2016) 30, 533-539
DOI: 10.1007/s10822-016-9920-5 Download PDF

A Two-Metal-Ion-Mediated Conformational Switching Pathway for HDV Ribozyme Activation

ACS Catal., (2016) 6, 1853-1869
DOI: 10.1021/acscatal.5b02158 Download PDF

Assessment of Metal-Assisted Nucleophile Activation in the Hepatitis Delta Virus Ribozyme from Molecular Simulation and 3D-RISM

RNA, (2015) 21, 1-12
DOI: 10.1261/rna.051466.115 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

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

Bridging the Gap Between Theory and Experiment to Derive a Detailed Understanding of Hammerhead Ribozyme Catalysis

DOI: 10.1016/B978-0-12-381286-5.00002-0 Download PDF

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