Q-Chem Workshop 2010

Schedule:

9:40 – 9:45 

Welcome remarks

9:45 -10:15 

Role of Quantum Chemistry in Drug Discovery
Dr. Dan Cheney, Bristol Meyers Squibb

10:15 -10:45

Pi-stacking interactions and Q-CHEM
Dr. David Thompson, Boehringer Ingelheim

10:45-11:00 

Coffee Break

11:00–11:30 

Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
Prof. Yingkai Zhang, Department of Chemistry, New York University

11:30-12:00

Constrained density functional theory: method and applications
Dr. Qin Wu, Center for Functional Nanomaterials, BNL

12:00-12:10

 Introduction to the CFN user program at BNL.

12:10– 1:00 

Lunch

1:00 – 1:30 

Introduction to Q-Chem
Dr. Jing Kong, Q-Chem Inc.

1:30 – 1:45

Installing of Q-Chem and utility program (QUI
and Avogadro)

1:45 – 2:35 

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

2:35– 3:25 

Tutorial II - Post-HF calculations using the MP2,
coupled cluster and TD-DFT methods. Applications: excitation energies, transition moments, potential energy surfaces in the ground and excited electronic states

3:25 – 3:40 

Coffee Break

3:40 – 4:30 

Tutorial III -  DFT calculations of intermolecular
interactions. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects

4:30 – 5:20

 Tutorial IV - 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