COMPWednesday, August 20, 2008

1:00 PM-5:00 PM Sofitel -- Orleans, Oral
Exploring Chemical Reactions on Multiple Time and Length Scales with QM/MM Methods
Organizers:Shawn T. Brown
Jochen Blumberger
Teodoro Laino
Organizer, Presiding:Axel Kohlmeyer
1:00 PMIntroductory Remarks
1:05 PMTransformation of nitrocompounds by nitroreductase
Olexandr Isayev, Leonid Gorb, Narimantas Cenas, Mo Qasim, Jerzy Leszczynski
1:20 PMThe potential energy surface for the dehydrogenation of 4-hydroxy-tamoxifen and contribution of P450 conformational dynamics to enzyme-substrate interactions during tamoxifen metabolism
Kiumars Shahrokh, Garold S. Yost, Thomas E. Cheatham III
1:35 PMQM/MM calculation of driving force and reorganization free energy for intraprotein electron transfer in Ru(bpy)2(im) modified cytochrome b5 and cytochrome c
Varomyalin Tipmanee, Harald Oberhofer, Jochen Blumberger
2:00 PMQM/MM studies of reactivity in metalloenzymes
Jeremy N. Harvey
2:25 PMLight-induced processes in biological systems: From first principles to biotechnology
Gerrit Groenhof, Lars V. Schaefer, Martial Boggio-Pasqua, Helmut Grubmueller, Michael A. Robb
2:50 PMIntermission
3:15 PMToward routine long timescale QM/MM/MD simulations: Improvements in AMBER's QM/MM support
Ross C Walker
3:40 PMThe affinity and position of protons in biomolecules: Insights from QM/MM simulations
Qiang Cui
4:05 PMInsights into enzymatic halogenation from QM/MM studies
Hans Martin Senn
4:30 PMSimulating the dynamics of catalytic reactions: Using transition path sampling to overcome the rare event problem in QM/MM molecular dynamics
Christopher N. Rowley, Tom K. Woo
4:45 PMCatalytic mechanism and performance of artificial Kemp elimination enzymes
Anastassia N. Alexandrova, William L Jorgensen

Exploring Chemical Reactions on Multiple Time and Length Scales with QM/MM Methods -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008