| 1 |
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
Zhang YK, Liu HY, Yang WT
Journal of Chemical Physics, 112(8), 3483, 2000 |
| 2 |
A theoretical study of the reaction of ClONO2 with HCl on ice
Bianco R, Hynes JT
Journal of Physical Chemistry A, 103(20), 3797, 1999 |
| 3 |
Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer
Gonzalez-Lafont A, Villa J, Lluch JM, Bertran J, Steckler R, Truhlar DG
Journal of Physical Chemistry A, 102(19), 3420, 1998 |
| 4 |
Origin of the transition state on the free energy surface : Intramolecular proton transfer reaction of glycine in aqueous solution
Nagaoka M, Okuyama-Yoshida N, Yamabe T
Journal of Physical Chemistry A, 102(42), 8202, 1998 |
| 5 |
Intramolecular proton transfer of glycine in aqueous solution using quantum mechanics-molecular mechanics simulations
Tunon I, Silla E, Millot C, Martins-Costa MTC, Ruiz-Lopez MF
Journal of Physical Chemistry A, 102(45), 8673, 1998 |
| 6 |
MCSCF study of the S(N)2 Menshutkin reaction in aqueous solution within the polarizable continuum model
Amovilli C, Mennucci B, Floris FM
Journal of Physical Chemistry B, 102(16), 3023, 1998 |
| 7 |
Combined ab initio and free energy calculations to study reactions in enzymes and solution : Amide hydrolysis in trypsin and aqueous solution
Stanton RV, Perakyla M, Bakowies D, Kollman PA
Journal of the American Chemical Society, 120(14), 3448, 1998 |
| 8 |
Walden-inversion-enforced transition-state stabilization in a protein tyrosine phosphatase
Alhambra C, Wu L, Zhang ZY, Gao JL
Journal of the American Chemical Society, 120(16), 3858, 1998 |
| 9 |
Molecular-Dynamics Simulations of Elementary Chemical Processes in Liquid Water Using Combined Density-Functional and Molecular Mechanics Potentials .2. Charge Separation Processes
Strnad M, Martinscosta MT, Millot C, Tunon I, Ruizlopez MF, Rivail JL
Journal of Chemical Physics, 106(9), 3643, 1997 |
| 10 |
Ab-Initio Study of the S(N)2 Reaction Ch3Cl+cl--)Cl-+ch3Cl in Supercritical Water with the Polarizable Continuum Model
Pomelli CS, Tomasi J
Journal of Physical Chemistry A, 101(19), 3561, 1997 |
