| Scalable algorithms for molecular dynamics simulations on commodity clusters KJ Bowers, E Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ... Proceedings of the 2006 ACM/IEEE Conference on Supercomputing, 84-es, 2006 | 3006 | 2006 |
| Mechanism of Na+/H+ antiporting IT Arkin, H Xu, MØ Jensen, E Arbely, ER Bennett, KJ Bowers, E Chow, ... Science 317 (5839), 799-803, 2007 | 180 | 2007 |
| A common, avoidable source of error in molecular dynamics integrators RA Lippert, KJ Bowers, RO Dror, MP Eastwood, BA Gregersen, JL Klepeis, ... The Journal of chemical physics 126 (4), 2007 | 118 | 2007 |
| Proceedings of the 2006 ACM/IEEE Conference on Supercomputing KJ Bowers, E Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ... ACM, 2006 | 97 | 2006 |
| Scalable algorithms for molecular dynamics simulations on commodity clusters JB Kevin, C Edmond, X Huafeng, OD Ron, PE Michael, AG Brent, LK John, ... Proceedings of the ACM/IEEE Conference on Supercomputing (SC06), 11-17, 2006 | 93 | 2006 |
| Hybrid QM/MM study of thio effects in transphosphorylation reactions BA Gregersen, X Lopez, DM York Journal of the American Chemical Society 125 (24), 7178-7179, 2003 | 85 | 2003 |
| Transesterification thio effects of phosphate diesters: Free energy barriers and kinetic and equilibrium isotope effects from density-functional theory Y Liu, BA Gregersen, A Hengge, DM York Biochemistry 45 (33), 10043-10053, 2006 | 79 | 2006 |
| SC'06: Proceedings of the 2006 ACM KJ Bowers, DE Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ... IEEE conference on Supercomputing 20062006, 2006 | 70 | 2006 |
| Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation BA Gregersen, X Lopez, DM York Journal of the American Chemical Society 126 (24), 7504-7513, 2004 | 65 | 2004 |
| Quantum chemical benchmark databases of gold-standard dimer interaction energies AG Donchev, AG Taube, E Decolvenaere, C Hargus, RT McGibbon, ... Scientific data 8 (1), 55, 2021 | 55 | 2021 |
| Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis CS López, ON Faza, BA Gregersen, X Lopez, AR De Lera, DM York ChemPhysChem 5 (7), 1045-1049, 2004 | 46 | 2004 |
| SC'06: Proceedings of the 2006 ACM/IEEE Conference on Supercomputing KJ Bowers, DE Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ... IEEE,, 2006 | 43 | 2006 |
| 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 Y Liu, BA Gregersen, X Lopez, DM York The Journal of Physical Chemistry B 109 (42), 19987-20003, 2005 | 43 | 2005 |
| Proceedings of the ACM/IEEE Conference on Supercomputing (SC06) KJ Bowers, E Chow, H Xu, RO Dror, MP Eastwood, BA Gregersen, ... Tampa, Florida, November, 11-17, 2006 | 40 | 2006 |
| Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation J Khandogin, BA Gregersen, W Thiel, DM York The Journal of Physical Chemistry B 109 (19), 9799-9809, 2005 | 38 | 2005 |
| Variational electrostatic projection (VEP) methods for efficient modeling of the macromolecular electrostatic and solvation environment in activated dynamics simulations BA Gregersen, DM York The Journal of Physical Chemistry B 109 (1), 536-556, 2005 | 35 | 2005 |
| QCRNA 1.0: A database of quantum calculations for RNA catalysis TJ Giese, BA Gregersen, Y Liu, K Nam, E Mayaan, A Moser, K Range, ... Journal of Molecular Graphics and Modelling 25 (4), 423-433, 2006 | 31 | 2006 |
| Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution BA Gregersen, J Khandogin, W Thiel, DM York The Journal of Physical Chemistry B 109 (19), 9810-9817, 2005 | 26 | 2005 |
| Proceedings of the 2008 ACM/IEEE Conference on Supercomputing P Teller IEEE Press, 2008 | 22 | 2008 |
| High-order discretization schemes for biochemical applications of boundary element solvation and variational electrostatic projection methods BA Gregersen, DM York The Journal of chemical physics 122 (19), 2005 | 17 | 2005 |
