Q-Chem Workshop

9:00 – 9:05 

Dr. Yihan Shao (Q-Chem, Inc.) Opening statements, introduction of workshop speakers and participants

9:05 – 9:45 

Prof. Martin Head-Gordon (University of California, Berkeley) Highlights of Q-Chem features

9:45 –10:00 

Dr. Marek Freindorf (Q-Chem, Inc.) Q-Chem utility programs (QUI and Avogadro)

10:00–11:00 

DFT calculations using different functionals. Applications: geometry optimization, molecular vibrations, chemical reaction profiles, transition states, NMR shielding, NBO analysis

11:00–11:15 

Coffee Break

11:15–12:15 

Dr. Marek Freindorf (Q-Chem, Inc.) DFT calculations of intermolecular interactions. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects

12:15– 1:45 

Lunch

1:45 – 2:15 

Dr. Bernard Brooks (NIH) QM/MM reaction path optimization and vibrational subsystem analysis

2:15 – 3:15 

Dr. Marek Freindorf (Q-Chem, Inc.) Combined QM/MM using DFT and the fixed protein matrix. Applications: geometry optimization of an active site inside a protein, molecular vibrations of the active site, electrostatic potential of the active site, drug-protein interaction energies

3:15 – 3:30 

Coffee Break

3:30 – 4:00 

Dr. Edina Rosta (NIH) QM/MM studies on the role of proton transfer in catalytic phosphate hydrolysis

4:00 – 5:00 

Dr. Marek Freindorf (Q-Chem, Inc.) CHARMM utility program (www.charmming.org). Applications: Combined QM/MM calculations using CHARMM and Q-Chem

5:00 – 5:30 

Dr. Jing Kong (Q-Chem, Inc.) DFT made faster and more accurate