Interplay of Intra- and Intermolecular H-Bonds for the Addition of a Water Molecule to the Neutral and N-Protonated Forms of Noradrenaline.
Int. J. Quantum Chem. 90, 641-656 (2002)
Published Online: Apr. 5, 2002
The Intramolecular Mechanism for the Second Proton Transfer in Triosephosphate Isomerase (TIM): A QM/FE Approach.
J. Comp. Chem. 24, 46-56 (2003) Issue in Honor of Peter A. Kollman
Published Online: Dec. 3, 2002
Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.
J. Am. Chem. Soc. (accepted)