| 1 |
Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations
Gregersen BA, York DM
Journal of Physical Chemistry B, 109(1), 536, 2005 |
| 2 |
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation
Khandogin J, Gregersen BA, Thiel W, York DM
Journal of Physical Chemistry B, 109(19), 9799, 2005 |
| 3 |
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution
Gregersen BA, Khandogin J, Thiel W, York DM
Journal of Physical Chemistry B, 109(19), 9810, 2005 |
| 4 |
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
Liu Y, Gregersen BA, Lopez X, York DM
Journal of Physical Chemistry B, 109(42), 19987, 2005 |
| 5 |
Hybrid QM/MM study of thio effects in transphosphorylation reactions: The role of solvation
Gregersen BA, Lopez X, York DM
Journal of the American Chemical Society, 126(24), 7504, 2004 |
| 6 |
Hybrid QM/MM study of thio effects in transphosphorylation reactions
Gregersen BA, Lopez X, York DM
Journal of the American Chemical Society, 125(24), 7178, 2003 |
