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New Publications

Quantum mechanical study of solvent effects in prototype SN2 reactions in solution: Cl- attack on CH3Cl

J. Chem. Phys., (2014) 140, 054109
DOI: 10.1063/1.4863344 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

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

Experimental and computational analysis of the transition state for ribonuclease A-catalyzed RNA 2'-O-transphosphorylation

Proc. Natl. Acad. Sci. USA, (2013) 110, 13002-13007
DOI: 10.1073/pnas.1215086110 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

Molecular Simulations of RNA 2′-O-Transesterification Reaction Models in Solution

J. Phys Chem. B, (2013) 117, 94-103
DOI: 10.1021/jp3084277 Download PDF

A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations

J. Chem. Theory Comput., (2013) 9, 153-164
DOI: 10.1021/ct300703z Download PDF

Exact Relation between Potential of Mean Force and Free-Energy Profile

J. Chem. Theory Comput., (2012) 8, 3998-4003
DOI: 10.1021/ct300392f Download PDF

Mapping l1 ligase ribozyme conformational switch

J. Mol. Biol., (2012) 423, 106-122
DOI: 10.1016/j.jmb.2012.06.035 Download PDF

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