Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001) J. GaoD. York Preface Pages: 99 - 99
NMR chemical shifts in the low–pH form of a-chymotrypsin. A QM/MM and ONIOM–NMR study Pablo A. MolinaR. Steven SikorskiJan H. Jensen Regular article Pages: 100 - 107
Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles Gary TresadernPaul F. FaulderIan H. Hillier Regular article Pages: 108 - 117
A charge-scaling method to treat solvent in QM/MM simulations Aaron R. DinnerXabier LopezMartin Karplus Regular article Pages: 118 - 124
Investigation of the S0S1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method T. VrevenK. Morokuma Regular article Pages: 125 - 132
Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase L.S. Devi-KesavanM. Garcia-VilocaJ. Gao Regular Article Pages: 133 - 139
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase H. Lee WoodcockMilan HodoščekBernard R. Brooks Regular article Pages: 140 - 148
Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus Xabier LopezDarrin M. York Regular article Pages: 149 - 159
Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase M.M. HurleyJ.B. WrightW.E. White Regular Article Pages: 160 - 168
