Physical Chemistry Symposium

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

Friday May 13th Physical Chemistry I Presentations

Time	Location	Presenter	Abstract Title
9:00AM - 9:20AM	Edinburgh III	Tarah Word	PROBING THE THERMODYANMICS OF FAST PROTEIN FOLDING IN CYTOCHROME-C, USING CO PHOTO-TRIGGERING METHODS
9:20AM - 9:40AM	Edinburgh III	Jared Kinyon	INDUCING FERROELECTRIC PHASE IN NH4CuCl3
9:40AM - 10:00AM	Edinburgh III	Billy Maza	TIME RESOLVED ENTHALPY AND VOLUME CHANGES ASSOCIATED WITH INTER-MOLECULAR ELECTRON TRANSFER BETWEEN AN ANIONIC FREE-BASE PORPHYRIN AND CYTOCHROME C
10:00AM - 10:30AM	Edinburgh III	Jason Montgomery	IN SILICO OPTIMIZATION OF 3D NANOSTRUCTURED PLASMONIC CRYSTALS
10:30AM -11:00AM	Edinburgh Foyer	MID-MORNING BREAK
11:00AM - 11:20AM	Edinburgh III	Vanessa Castillo	SYNTHESIS, CHARACTERIZATION AND CATALYTIC APPLICATION OF DENDRIMER-MEDIATED NICKEL AND IRON ALLOY NANOPARTICLES CONTAINING AN AVERAGE OF 40 ATOMS
11:20AM - 11:40AM	Edinburgh III	Jonathan Christian	SPIN-FLOP AND QUANTUM PHASE TRANSITIONS IN A QUASI-TWO-DIMENSIONAL Cr(IV) ( S=1) MOLECULAR COMPLEX
11:40AM - 12:00PM	Edinburgh III	Selma Hokenek	SYNTHESIS, PHYSICAL CHARACTERIZATION AND CATALYTIC TESTING OF SILICA-SUPPORTED SIZE-CONTROLLED PD NANOPARTICLES

Friday May 13th Physical Chemistry II Presentations

Time	Location	Presenter	Abstract Title
1:30PM - 1:50PM	Edinburgh III	Mehmet Ozbil	INVESTIGATING THE PEPTIDE BOND HYDROLYSIS BY NEPRILYSIN (NEP)
1:50PM - 2:10PM	Edinburgh III	E.A. Hernberg	A COMPARATIVE STUDY OF THE PHOTOPHYSICAL PROPERTIES OF CARBAZOLO- AND DIPHENYLAMINO-BASED HETEROCYCLOPHANES
2:10PM - 2:30PM	Edinburgh III	Mekhala Pati	SYNTHESIS, CRYSTAL STRUCTURE & TORQUE MEASUREMENT ON MIXED ALKALI METAL PEROXYCHROMATES: NEW CANDIDATES FOR QUANTUM CRITICAL PHENOMENON
2:30PM - 3:00PM	Edinburgh III	Randy Larsen	TIME RESOLVED PHOTOACOUSTIC CALORIMETRY AND THE DEBYE-HÜCKEL THEORY: DETERMINING ELECTROSTRICTION ASSOCIATED WITH EXCITED STATE Ru(II)(L)3 COMPLEXES
3:00PM - 3:30PM	Edinburgh Foyer	MID-AFTERNOON BREAK
3:30PM - 4:00PM	Edinburgh III	David Wei	DIRECT CHARACTERIZATION OF ENHANCED ELECTROMAGNETIC FIELDS ON SINGLE AG NANOSTRUCTURE
4:00PM - 4:20PM	Edinburgh III	Daniel Santiago	VIRTUAL COUNTER SCREENING: KINASE INHIBITOR STUDY
4:20PM - 4:40PM	Edinburgh III	Xiaoxia Zhu	PEPTIDE HYDROLYSIS CATALYZED BY A Β-CYCLODEXTRIN CONJUGATED PD(II) COMPLEX.
4:40PM - 5:00PM	Edinburgh III	Raghabendra Samantaray	M3-x(NH4)xCrO8 (M = Na, K, Rb, Cs): A NEW FAMILY OF Cr 5+ - BASED MAGNETIC FERROELECTRICS

Saturday May 14th Computational Chemistry I Presentations

Time	Location	Presenter	Abstract Title
9:00AM - 9:20AM	Edinburgh III	George Patargias	REPLICA-EXCHANGE SIMULATIONS OF THE PARTIALLY UNFOLDED STATE OF THE LAC REPRESSOR HEADPIECE
9:20AM - 9:40AM	Edinburgh III	Justin White	THE OFF-PATH SIMULATION METHOD: A NEW TECHNIQUE THAT MIXES CHAIN-OF-REPLICA METHODS WITH UMBRELLA SAMPLING-LIKE APPROACHES
9:40AM - 10:00AM	Edinburgh III	Rajeev Prabhakar	ELUCIDATING MECHANISMS OF METALLOPEPTIDASES AND THEIR SYNTHETIC ANALOGUES
10:00AM - 10:30AM	Edinburgh III	Ken Merz	HOW GOOD DO WE HAVE TO BE TO SOLVE THE PROTEIN FOLDING AND PROTEIN-LIGAND SCORING PROBLEMS?
10:30AM -11:00AM	Edinburgh Foyer	MID-MORNING BREAK
11:00AM - 11:20AM	Edinburgh III	Wei Yang	EXPLORING MULTIPLE-STEP MULTIPLE-COORDINATE ENZYMATIC REACTIONS: ON-THE-PATH RANDOM WALK SAMPLING FOR FREE ENERGY PATH OPTIMIZATION
11:20AM - 11:40AM	Edinburgh III	Wayne Guida	COMPUTATIONAL VALIDATION OF THE IMPORTANCE OF STEREOCHEMISTRY IN VIRTUAL SCREENING: STEREOCHEMISTRY REARS ITS UGLY HEAD
11:40AM - 12:10PM	Edinburgh III	Mark Novak	SUBMOLECULAR BIOLOGY

Saturday May 14th Computational Chemistry II Presentations

Time	Location	Presenter	Abstract Title
1:30PM - 1:50PM	Edinburgh III	Christian Cioce	CHARACTERIZATION OF A NEW CLASS OF TUNABLE RADICAL METAL-CARBENE CATALYSTS
1:50PM - 2:10PM	Edinburgh III	David Chatfield	TBA
2:10PM - 2:30PM	Edinburgh III	John York	EXAMINING THE IMPACT OF LIGAND BASICITY ON THE REACTIVITY OF TRANSITION METAL SYSTEMS THROUGH COMPUTATIONAL METHODS
2:30PM - 3:00PM	Edinburgh III	Brian Space	THEORETICAL MODELING OF GAS SORPTION IN MOF'S: THE EFFECTS OF TOPOLOGY AND POLARIZATION
3:00PM - 3:30PM	Edinburgh Foyer	MID-AFTERNOON BREAK
3:30PM - 4:00PM	Edinburgh III	Artem Masunov	COMPUTATIONAL CHEMISTRY OF NANOSTRUCTURED BIOMATERIALS. MOLECULAR DYNAMICS STUDY OF THE ENVIRONMENT AND INTRINSIC FACTORS CONTROLLING SELF-ASSEMBLY OF PEPTIDES
4:00PM - 4:20PM	Edinburgh III	Christi Young	NITRATE/NITRITE SELECTIVITY OF ZN(II) PORPHINE
4:20PM - 4:40PM	Edinburgh III	Courtney DuBoulay	USING BREED TO GENERATE NOVEL STRUCTURES FOR THE STUDY OF MDM2/MDMX
4:40PM - 5:00PM	Edinburgh III	Steven Shipman	AUTOMATING SPECTRAL ASSIGNMENT OF ROOM-TEMPERATURE MICROWAVE SPECTRA