Computational Chemistry Symposium

Computational Chemistry Symposium
Dr. Arjan van der Vaart & Lee Woodcock, Organizers

Saturday May 14th Computational Chemistry I Presentations

Time	Location	Presenter	Abstract Title
9:00AM - 9:20AM	Edinburgh III	Tony Pham	*COMPUTER SIMULATION OF HYDROGEN STORAGE IN rht* METAL-ORGANIC FRAMEWORKS**
9:20AM - 9:40AM	Edinburgh III	Steve Shipman	DEALING WITH COMPLEXITY IN ROTATIONAL SPECTROSCOPY
9:40AM - 10:00AM	Edinburgh III	Jacqueline Hargis	CAN MOLECULAR DYNAMICS AND QM/MM NBO SOLVE THE PENICILLIN BINDING PROTEIN PROTONATION PUZZLE?
10:00AM - 10:30AM	Edinburgh III	Adrian Roitberg	EXCHANGES AND MORE EXCHANGES. REPLICA EXCHANGE IN DIFFERENT SPACES
10:30AM -11:00AM	Edinburgh Foyer	MID-MORNING BREAK
11:00AM - 11:20AM	Edinburgh III	Raymond Terryn	NOVEL COMPUTATIONAL STUDY ON ?-STACKING TO UNDERSTAND MECHANISTIC INTERACTIONS OF TRYPTANTHRIN ANALOGUES WITH DNA
11:20AM - 11:40AM	Edinburgh III	Aleksandra Karolak	IMPORTANCE OF LOCAL INTERACTIONS FOR THE STABILITY OF INHIBITORY HELIX 1 OF ETS-1 IN THE APO STATE
11:40AM - 12:10PM	Edinburgh III	Sai Vankayala	HOW DOES CATALASE RELEASE NITRIC OXIDE? PREDICTING REACTION MECHANISMS VIA A COMPUTATIONAL STRUCTURE ACTIVITY RELATIONSHIP STUDY

Saturday May 14th Computational Chemistry II Presentations

Time	Location	Presenter	Abstract Title
1:30PM - 1:50PM	Edinburgh III	Zheng Fu	PARALLEL QM/MM X-RAY REFINEMENT OF PROTEIN BOUND ANTI-ALZHEIMER DRUG DONEPEZIL
1:50PM - 2:10PM	Edinburgh III	Donald Hamelberg	STATISTICAL CONSIDERATIONS OF REWEIGHTING BASED SIMULATION METHODS FOR IMPROVED SAMPLING
2:10PM - 2:30PM	Edinburgh III	Chris Cioce	EXPERIMENTALLY MOTIVATED PREDICTIVE FORCE FIELDS FOR MODELING MATERIAL SEPARATION, CAPTURE AND CATALYSIS
2:30PM - 3:00PM	Edinburgh III	Wei Yang	SYNCHRONOUS SAMPLING OF ORTHOGONAL SPACE IN FREE ENERGY CALCULATIONS
3:00PM - 3:30PM	Edinburgh Foyer	MID-AFTERNOON BREAK
3:30PM - 4:00PM	Edinburgh III	Wayne Guida	VIRTUAL TARGET SCREENING: VALIDATION USING KINASE INHIBITORS
4:00PM - 4:20PM	Edinburgh III	Justin Spiriti	SIMULATIONS OF DNA BENDING USING ADAPTIVE UMBRELLA SAMPLING ON ROLL ANGLES
4:20PM - 4:40PM	Edinburgh III	Rajeev Prabhakar	COMPUTATIONAL MODELING OF ACTIVITIES OF PROTEASES AND THEIR SYNTHETIC ANALOGUES
4:40PM - 5:00PM	Edinburgh III	Jennifer Reed	SUBWAVELENGTH CONFINEMENT AND PROPAGATION IN A TWO-LAYER SILVER FILM WITH ANGLED HOLES: A NUMERICAL STUDY

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