| 1 |
QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester A(N) + D-N Associative Mechanism with an O2' H Internal Proton Transfer
Elsasser B, Fels G, Weare JH
Journal of the American Chemical Society, 136(3), 927, 2014 |
| 2 |
Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics
Cauet E, Bogatko SA, Bylaska EJ, Weare JH
Inorganic Chemistry, 51(20), 10856, 2012 |
| 3 |
First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions
Bogatko SA, Bylaska EJ, Weare JH
Journal of Physical Chemistry A, 114(5), 2189, 2010 |
| 4 |
Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment
Cauet E, Valiev M, Weare JH
Journal of Physical Chemistry B, 114(17), 5886, 2010 |
| 5 |
Phosphorylation Reaction in cAPK Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations (vol 111, pg 13455, 2007)
Valiev M, Yang J, Adams JA, Taylor SS, Weare JH
Journal of Physical Chemistry B, 114(19), 6763, 2010 |
| 6 |
A Dianionic Phosphorane Intermediate and Transition States in an Associative A(N)+D-N Mechanism for the RibonucleaseA Hydrolysis Reaction
Elsasser B, Valiev M, Weare JH
Journal of the American Chemical Society, 131(11), 3869, 2009 |
| 7 |
Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations
Valiev M, Yang J, Adams JA, Taylor SS, Weare JH
Journal of Physical Chemistry B, 111(47), 13455, 2007 |
| 8 |
Gibbs ensemble simulations of vapor/liquid equilibrium using the flexible RWK2 water potential
Duan ZH, Moller N, Weare JH
Journal of Physical Chemistry B, 108(52), 20303, 2004 |
| 9 |
Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method
Valiev M, Bylaska EJ, Weare JH
Journal of Chemical Physics, 119(12), 5955, 2003 |
| 10 |
The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: First-principles calculations
Valiev M, Kawai R, Adams JA, Weare JH
Journal of the American Chemical Society, 125(33), 9926, 2003 |
