Group meetings will be held in room Smith 221 each Tuesday at 1:30 (unless otherwise announced).  This room is equipped with abundant whiteboard space, overhead and LCD projectors.  Note to speakers: please make sure your Title and any Supplementary Reading/Material have been posted by the Sunday evening 2 days prior to your scheduled talk.  For further information, contact Yun Liu.

Date	Speaker	Title	Supplementary Reading/Material
10/26	Kwangho Nam	Hairpin ribozyme (continued...) and some updates
10/11	Adam Moser	Assigning the protonation states of the key aspartates in Beta-Secretase using QM/MM X-ray structure refinement - Merz et al.	manuscript upon request
09/27	Tim Giese	Becke's dispersion correction based on exchange-hole dipole-dipole interactions. I. Method and implementation	J. Chem. Phys., 122, 154104 (2005). J. Chem. Phys., 123, 024101 (2005).
09/20	Kwangho Nam	QM/MM of Hairpin Ribozyme
09/13	Adam Moser	Solvation free energy cycles
09/13	Yun Liu	Maternity
09/6	Brent Gregersen	New Gaussian corrections implemented into CHARMM
08/09	Tim Giese	QCRNA PESs-How To
07/26	Evelyn Mayaan	MD simulation of hammerhead ribozyme	Scott_QRevBiophys_1999_v32_p241 Murray_MolCell_2000_v5_p279 Murray_JMolBiol_2002_v315_p121
07/19	Kwangho Nam	Parameterization of H, O, Mg, and P atoms for phosphoryl transfer reactions	The talk will update results from semiempirical parameterizations, and their test in solution phase using QM/MM potentials. It will cover a brief summary of the performace of parameters in gas phase, followed by two reactions in solutions phase using several different QM methods to check the performance of parameters. In addition, the results from Mg parameterizations based on AM1 hamiltonian will be presented, which will be used along with H, O, and P parameters.
07/12	Yun Liu	Transesterification thio effects of phosphate diesters: free energy barriers, kinetic and equilibrium isotope effects from density-functional theory	LaTeX/Manuscripts/Liu_2003a/Main_2.pdf
07/05	Amit Bose
06/14	Adam Moser	VESPER Molecular Dynamics, Dimethyl Phosphate Torsional Potentials, and How To Run DRUDE Water with CHARMM
05/31	Brent Gregersen
05/24	Kevin Range	Experimental and theoretical characterization of the structure and vibrational spectra of redox-active tyrosine	LaTeX/Manuscripts/tyrosine_ir Vibrational Analysis in Gaussian
05/10	Tim Giese	PM3MgOH, PM3-Pellenq, Base stacking, Affordable, accurate multireference calculations
04/19	Kwangho Nam	(3rd) Parameterization of H, O, and P atoms for phosphoryl transfer reactions	It might never ending parameterization, but I will bring my current works once again with hope this will be last time. I might change the quantum model to be AM"3"/d.
04/12	Evelyn Mayaan	Unraveling the mechanisms of RNA Catalysis
04/05	Yun Liu
03/29	Amit Bose
03/22	Adam Moser
03/01	Brent Gregersen
02/22	Kevin Range
02/15	Tim Giese	Semiemperical polarizabilities II: The use of screening functions and the fundamental error in CPE
02/08	Kwangho Nam	This talk will be about Ewald sum method in ab intio-QM/MM potentials
02/01	Evelyn Mayaan
01/25	Yun Liu	Theoretical study on the hydrolysis of p-nitrophenyl phosphate and phosphorothioate	Catrina_JAmChemSoc_1999_v121_p2156 Catrina_JAmChemSoc_2003_v125_p7546 Hengge_AccChemRes_2002_v35_p105
01/18	Adam Moser	Practice Oral
01/11	Brent Gregersen
12/07	Tim Giese	Semiempirical polarizabilities
11/30	Kevin Range	1. DNA Bending 2. Proton Affinities	DNA movie
11/09	Kwangho Nam
10/26	Adam Moser
9/7	Olalla Nieto Faza	The phosphoryl transfer reaction catalyzed by phosphoglucomutase	Crystal structure ONIOM study
8/31	Carlos Silva Lopez	Ellipticity to characterize pericyclic reactions	Submitted paper
8/24	Kevin Range	Calculating proton affinities and gas phase basicities	None.
8/03	Kwangho Nam	Multi-layered QM/MM Method: The Idea and Tests	Vreven_JComputChem_2000_v21_p1419.pdf
7/27	Francesca Guerra	Complexes of transition metal ions: symthesis, structural characterization and theoretical investigation	Xu_InorgChem_1998_v37_p3620.pdf
7/20	Ismael Tejero-Villagrasa
7/13	Adam Moser	Implicit Solvation Radii, New Solvents for QM/MM, and Transition State Potential Energy Surfaces	Palascak_JPhysChemA_2004_v108_p3692.pdf Lamoureux_JChemPhys_2003_v119_p5185.pdf
7/06	Evelyn Mayaan	CHARMM Force Field for RNA Catalysis	Foloppe_JComputChem_2000_v21_p86.pdf MacKerell_JComputChem_2000_v21_p105.pdf
6/29	Yun Liu	linear free energy relations for transphosphorylation with different leaving groups	Jencks_ChemRev_1985_v85_p511 Grzyska_JOrgChem_2002_v67_p1214
6/22	Brent Gregersen	QM/MM simulations using CHARMM/MNDO97: An Introduction	Charmm Documentation
6/15	Tim Giese

A list of previous group meeting talks can be found here:

2003-2004 academic year

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