2nd Simulators Meeting

From NTPwiki

Here you will find information about the 2008 Simulators Meeting, held on June 17th, 2008 at Carnegie Mellon University in Pittsburgh, PA.

Participating Research Groups for 2008:

Lillian Chong, Chemistry, University of Pittsburgh

Rob Coalson, Chemistry, University of Pittsburgh

David Earl, Chemistry, University of Pittsburgh

Karl Johnson, Chemical and Petroleum Engineering, University of Pittsburgh

Ken Jordan, Chemistry, University of Pittsburgh

John Kitchin, Chemical Engineering, Carnegie Mellon University

Maria Kurnikova, Chemistry, Carnegie Mellon University

Jennifer Lukes, Mechanical Engineering, University of Pennsylvania

Craig Maloney, Civil and Environmental Engineering, Carnegie Mellon University

Alan McGaughey, Mechanical Engineering, Carnegie Mellon University

Russell Schwartz, Biology, Carnegie Mellon University

Mike Widom, Physics, Carnegie Mellon University

[edit] Group Photo

[edit] Meeting Information

Breakfast, the opening remarks, and lunch will take place in the 2nd floor conference rooms in Scaife Hall (at the south end of the building). Morning presentations will take place in Scaife 125. Afternoon presentations will take place in Doherty Hall 2315.

Directions to the CMU campus. The directions will take you to the East Campus Parking Garage.

Campus Map. On this map, north is down, and the East Campus Parking Garage is P5. Scaife Hall, where we will first meet, is number 1, located at the top right corner. There is metered parking (P24, 50 cents/hour, usually full by 9 AM) on Frew Street, which runs along the south end of campus. Scaife Hall is on Frew Street.

Google map of the CMU area. On this map, north is up. Scaife Hall is located on Frew Street, where is takes a bend southward.

[edit] Schedule

The meeting will run between 8 AM and 4 PM.

All speakers will have 15 minutes to set up, give their talk, and take questions from the audience. Speakers should plan to email their presentations to their session chair or bring their presentation on a memory stick to the meeting. We would like to avoid changing laptops between every talk to save time.

The full schedule is below

Time
8:00-8:45	Arrival and Breakfast, Scaife 224
8:45-9:00	Opening remarks, Scaife 224 (Alan McGaughey)
9:15-10:30	Session 1, Scaife 125, Chair: John Thomas (jathomas@cmu.edu)
	1. Eric Landry, CMU, "Designing superlattices with low cross-plane thermal conductivity"
	2. Jiawei Xu, U. Pittsburgh
	3. Richard Sharp, CMU, "A discontinuous Galerkin approach to the Wigner-Fokker-Planck equation"
	4. Spencer Miller, CMU, "Similarities between O adsorption on Pt and Au (111) surfaces"
	5. Nikolay Simakov, CMU, "Calculation of current-voltage characteristics of biochannel, using potential of mean force Poisson-Nernst-Planck (PMFPNP) theory"
10:30-10:45	Break
10:45-12:00	Session 2, Scaife 125, Chair: Minyoung Lee (mylee@andrew.cmu.edu)
	1. Anant Kulkarni, U. Pittsburgh, "Exploring CO2 capture mechanism with bicyclic amidines: Quantum chemical study"
	2. Sebnem Essiz, U. Pittsburgh, "Study of long time scale motions in ion channel proteins"
	3. Joe Turney, CMU, "Thermal conductivity prediction by anharmonic lattice dynamics calculations"
	4. Christopher Hixson, U. Pittsburgh, "Self-assembled chiral superstructures composed of rigid achiral molecules and molecular scale chiral induction by dopants"
	5. Ian Cosden, U. Penn, “Homogeneous bubble nucleation in a Lennard-Jones fluid”
12:00-1:00	Lunch, Scaife 224
1:15-2:30	Session 3, Doherty 2315, Chair: Joe Turney (jturney@andrew.cmu.edu)
	1. John Thomas, CMU, and Glen Jenness, U. Pittsburgh, “Towards a physically-motivated water/graphene interaction potential for use in molecular dynamics simulations”
	2. Nilay Inoglu, CMU, "First-principles prediction of Cu particle shapes in reactive sulfur-containing environments"
	3. Mary Cheng, U. Pittsburgh, "Application of coarse-grained simulation techniques to ion channel kinetics"
	4. Navodit Misra, CMU, "Efficient stochastic sampling of first passage times for rare events"
	5. Brandon Mills, U. Pittsburgh, “Atomistic simulations of a molecular switch: Effect of linker length on the coupled folding/unfolding of a barnase-ubiquitin fusion protein”
2:30-3:00	Break
3:00-4:00	Session 4, Doherty 2315, Chair: Eric Landry (elandry@cmu.edu)
	1. Hao Jiang, U. Pittsburgh, "Molecular dynamics simulations of the thermal conductivity of methane hydrate"
	2. Rees Rankin, U. Pittsburgh, "Density functional theory calculations on the bulk structure and atomic charges in novel nanoporous materials"
	3. Eliana Asciutto, Duquesne, "Salt effects on the conformational preferences of alanine peptides"
	4. Tatyana Mamonova, CMU, "Molecular dynamics simulations coupled with rigidity theory to predict protein flexibility."
4:00-5:00	Discussion and Wrap-Up