Rutgers Main | CIRC | Quantitative Biology   
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Brent A. Gregersen

A charge-scaling implementation of the variational electrostatic projection method

J. Comput. Chem., (2006) 27, 103-115
DOI: 10.1002/jcc.20318 Download PDF

Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory

Biochemistry, (2006) 45, 10043-10053
DOI: 10.1021/bi060869f Download PDF

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation

J. Phys. Chem. B., (2005) 109, 9799-9809
DOI: 10.1021/jp044062d Download PDF

Density-functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: insight into thio effects in RNA transesterification

J. Phys. Chem. B., (2005) 109, 19987-20003
DOI: 10.1021/jp053146z Download PDF

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution

J. Phys. Chem. B., (2005) 109, 9810-9817
DOI: 10.1021/jp044061l Download PDF

Variational Electrostatic Projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations

J. Phys. Chem. B., (2005) 109, 536-556
DOI: 10.1021/jp0469968 Download PDF

High-order discretization schemes for biochemical applications of boundary element solvation and variational electrostatic projection methods

J. Chem. Phys., (2005) 122, 194110
DOI: 10.1063/1.1899146 Download PDF

Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation

J. Am. Chem. Soc., (2004) 126, 7504–7513
DOI: 10.1021/ja031815l Download PDF

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