| Year |
Citation |
Score |
| 2021 |
Donchev AG, Taube AG, Decolvenaere E, Hargus C, McGibbon RT, Law KH, Gregersen BA, Li JL, Palmo K, Siva K, Bergdorf M, Klepeis JL, Shaw DE. Quantum chemical benchmark databases of gold-standard dimer interaction energies. Scientific Data. 8: 55. PMID 33568655 DOI: 10.1038/s41597-021-00833-x |
0.337 |
|
| 2007 |
Arkin IT, Xu H, Jensen MØ, Arbely E, Bennett ER, Bowers KJ, Chow E, Dror RO, Eastwood MP, Flitman-Tene R, Gregersen BA, Klepeis JL, Kolossváry I, Shan Y, Shaw DE. Mechanism of Na+/H+ antiporting. Science (New York, N.Y.). 317: 799-803. PMID 17690293 DOI: 10.1126/Science.1142824 |
0.306 |
|
| 2007 |
Lippert RA, Bowers KJ, Dror RO, Eastwood MP, Gregersen BA, Klepeis JL, Kolossvary I, Shaw DE. A common, avoidable source of error in molecular dynamics integrators. The Journal of Chemical Physics. 126: 046101. PMID 17286520 DOI: 10.1063/1.2431176 |
0.34 |
|
| 2006 |
Liu Y, Gregersen BA, Hengge A, York DM. Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory. Biochemistry. 45: 10043-53. PMID 16906762 DOI: 10.1021/Bi060869F |
0.624 |
|
| 2006 |
Giese TJ, Gregersen BA, Liu Y, Nam K, Mayaan E, Moser A, Range K, Faza ON, Lopez CS, de Lera AR, Schaftenaar G, Lopez X, Lee TS, Karypis G, York DM. QCRNA 1.0: a database of quantum calculations for RNA catalysis. Journal of Molecular Graphics & Modelling. 25: 423-33. PMID 16580853 DOI: 10.1016/J.Jmgm.2006.02.011 |
0.452 |
|
| 2006 |
Gregersen BA, York DM. A charge-scaling implementation of the variational electrostatic projection method. Journal of Computational Chemistry. 27: 103-15. PMID 16273506 DOI: 10.1002/Jcc.20318 |
0.597 |
|
| 2005 |
Liu Y, Gregersen BA, Lopez X, York DM. 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. PMID 16853584 DOI: 10.1021/Jp053146Z |
0.743 |
|
| 2005 |
Gregersen BA, Khandogin J, Thiel W, York DM. 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. PMID 16852181 DOI: 10.1021/Jp044061L |
0.699 |
|
| 2005 |
Khandogin J, Gregersen BA, Thiel W, York DM. Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation. The Journal of Physical Chemistry. B. 109: 9799-809. PMID 16852180 DOI: 10.1021/Jp044062D |
0.684 |
|
| 2005 |
Gregersen BA, York DM. 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. PMID 16851046 DOI: 10.1021/Jp0469968 |
0.641 |
|
| 2005 |
Gregersen BA, York DM. High-order discretization schemes for biochemical applications of boundary element solvation and variational electrostatic projection methods. The Journal of Chemical Physics. 122: 194110. PMID 16161566 DOI: 10.1063/1.1899146 |
0.541 |
|
| 2004 |
López CS, Faza ON, Gregersen BA, Lopez X, de Lera AR, York DM. Pseudorotation of natural and chemically modified biological phosphoranes: implications for RNA catalysis. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1045-9. PMID 15298394 DOI: 10.1002/Cphc.200400091 |
0.652 |
|
| 2004 |
Gregersen BA, Lopez X, York DM. Hybrid QM/MM study of thio effects in transphosphorylation reactions: the role of solvation. Journal of the American Chemical Society. 126: 7504-13. PMID 15198597 DOI: 10.1021/Ja031815L |
0.654 |
|
| 2003 |
Gregersen BA, Lopez X, York DM. Hybrid QM/MM study of thio effects in transphosphorylation reactions. Journal of the American Chemical Society. 125: 7178-9. PMID 12797782 DOI: 10.1021/Ja035167H |
0.674 |
|
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