Brent A. Gregersen, Ph.D.

Affiliations: 
2005 University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Physical Chemistry
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"Brent Gregersen"
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Darrin M. York grad student 2005 UMN
 (Quantum mechanical/molecular mechanical study of transphosphorylation thio effects in solution.)
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Publications

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Arkin IT, Xu H, Jensen MØ, et al. (2007) Mechanism of Na+/H+ antiporting. Science (New York, N.Y.). 317: 799-803
Lippert RA, Bowers KJ, Dror RO, et al. (2007) A common, avoidable source of error in molecular dynamics integrators. The Journal of Chemical Physics. 126: 046101
Liu Y, Gregersen BA, Hengge A, et al. (2006) Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory. Biochemistry. 45: 10043-53
Giese TJ, Gregersen BA, Liu Y, et al. (2006) QCRNA 1.0: a database of quantum calculations for RNA catalysis. Journal of Molecular Graphics & Modelling. 25: 423-33
Gregersen BA, York DM. (2006) A charge-scaling implementation of the variational electrostatic projection method. Journal of Computational Chemistry. 27: 103-15
Liu Y, Gregersen BA, Lopez X, et al. (2005) 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. The Journal of Physical Chemistry. B. 109: 19987-20003
Gregersen BA, Khandogin J, Thiel W, et al. (2005) Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution. The Journal of Physical Chemistry. B. 109: 9810-7
Khandogin J, Gregersen BA, Thiel W, et al. (2005) Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation. The Journal of Physical Chemistry. B. 109: 9799-809
Gregersen BA, York DM. (2005) Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations. The Journal of Physical Chemistry. B. 109: 536-56
Gregersen BA, York DM. (2005) High-order discretization schemes for biochemical applications of boundary element solvation and variational electrostatic projection methods. The Journal of Chemical Physics. 122: 194110
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