| 1 |
Thermodynamic Analysis of mRNA Cap Binding by the Human Initiation Factor eIF4E via Free Energy Perturbations
Guimaraes CRW, Kopecky DJ, Mihalic J, Shen SL, Jeffries S, Thibault ST, Chen XQ, Walker N, Cardozo M
Journal of the American Chemical Society, 131(50), 18139, 2009 |
| 2 |
Macrophomate synthase: QM/MM simulations address the Diels-Alder versus Michael-Aldol reaction mechanism
Guimaraes CRW, Udier-Blagovic M, Jorgensen WL
Journal of the American Chemical Society, 127(10), 3577, 2005 |
| 3 |
Elucidation of fatty acid amide hydrolase inhibition by potent alpha-ketoheterocycle derivatives from Monte Carlo simulations
Guimaraes CRW, Boger DL, Jorgensen WL
Journal of the American Chemical Society, 127(49), 17377, 2005 |
| 4 |
Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: Mechanistic interpretation via near attack conformations
Repasky MP, Guimaraes CRW, Chandrasekhar J, Tirado-Rives J, Jorgensen WL
Journal of the American Chemical Society, 125(22), 6663, 2003 |
| 5 |
Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase
Guimaraes CRW, Repasky MP, Chandrasekhar J, Tirado-Rives J, Jorgensen WL
Journal of the American Chemical Society, 125(23), 6892, 2003 |
| 6 |
Thermodynamic analysis of thrombin inhibition by benzamidine and p-methylbenzamidine via free-energy perturbations: Inspection of intraperturbed-group contributions using the finite difference thermodynamic integration (FDTI) algorithm
Guimaraes CRW, de Alencastro RB
Journal of Physical Chemistry B, 106(2), 466, 2002 |
