SUNDAY |
2:00 pm - 11:00 pm | Arrival and Check-in |
6:00 pm | Dinner |
7:30 pm - 7:40 pm | Welcome / Introductory Comments by GRC Site Staff |
7:40 pm - 8:30 pm | Keynote Session: Simulating Rates of Biological Processes |
| Discussion Leader: Jed W. Pitera (IBM Research) |
7:40 pm - 8:20 pm | J. Andrew McCammon (UCSD) "Rate Processes in Biophysics: From the Molecule to the Cell" |
8:20 pm - 8:40 pm | Discussion |
8:40 pm - 9:30 pm | Biomolecular Electrostatics I |
| Discussion Leader: Darrin York (U. Minnesota) |
8:40 pm - 9:15 pm | Nathan Baker (Washington University - St. Louis)
"Assessing the performance of continuum models for nonpolar solvation" |
9:15 pm - 9:30 pm | Discussion |
9:30 pm - 10:30 pm | Reception |
MONDAY |
7:30 am - 8:30 am | Breakfast |
8:45 am | Group Photo |
9:15 am - 12:30 pm | Biomolecular Electrostatics II |
9:15 am - 9:35 am | Discussion Leader: Darrin York (U. Minnesota) |
9:45 am - 10:10 am | Jana Khandogin (U. Oklahoma)
"Electrostatic interactions in the unfolded states of proteins" |
10:10 am - 10:20 am | Discussion |
10:20 am | Coffee Break |
10:50 am - 11:25 am | Matt Jacobson (University of California, San Francisco)
"Electrostatic switches in proteins" |
11:25 am - 11:40 am | Discussion |
11:40 am - 12:15 pm | Celeste Sagui (NCSU)
"Accurate electrostatics for organic molecules" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session A |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Open Boundary Multiscale Modelling |
7:30 pm - 7:45 pm | Discussion Leader: William Swope (IBM Research) |
7:45 pm - 8:10 pm | Donald Truhlar (U. Minnesota)
"Open Boundary approaches for QM/MM calculations" |
8:10 pm - 8:20 pm | Discussion |
8:20 pm - 8:45 pm | Luigi Delle Site (MPI-Polymers, Mainz)
"The Adaptive Resolution Simulation Scheme (AdResS): Basic Principles and Applications" |
8:45 pm - 8:55 pm | Discussion |
8:55 pm - 9:20 pm | Bernd Ensing (U. Amsterdam) "Construction of an adaptive atomistic / coarse-grained molecular dynamics method" |
9:20 pm - 9:30 pm | Discussion |
TUESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Statistics and Sampling |
9:00 am - 9:20 am | Discussion Leader: David Kofke (SUNY-Buffalo) |
9:20 am - 9:55 am | Wei Yang (Florida State University)
"Quantitative Alchemical Free Energy Simulations: Are We There Yet?" |
9:55 am - 10:10 am | Discussion |
10:10 am | Coffee Break |
10:30 am - 11:10 am | Aaron Dinner (University of Chicago)
"Automated analysis of path sampling simulations reveals a mechanism for DNA damage detection" |
11:10 am - 11:25 am | Discussion |
11:25 am - 12:15 pm | Daniel Zuckerman (University of Pittsburgh)
"A blind, automated procedure for estimating the effective sample size of a molecular simulation" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session A |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Advances in Quantum Chemistry |
| Discussion Leader: Walter Thiel (MPI-Mülheim) |
7:30 pm - 8:00 pm | Takao Tsuneda (U. Tokyo)
"Long-range corrected density functional theory and its progress" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Julia Rice (IBM Research)
"A unified theory of periodic boundary condition QM/MM" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | Valentino Cooper (Rutgers)
"Applications of the van der Waals density functional: DNA and metal organic framework materials" |
9:20 pm - 9:30 pm | Discussion |
WEDNESDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Advances in (Bio)molecular Simulation |
9:00 am - 9:20 am | Discussion Leader: Alan Grossfield (U. Rochester) |
9:20 am - 9:55 am | Terry P. Lybrand (Vanderbilt) "Molecular simulation of cyclooxygenase-inhibitor complexes:
Insights into inhibitor binding and selectivity" |
9:55 am - 10:10 am | Discussion |
10:10 am | Coffee Break |
10:30 am - 11:10 am | Juan de Pablo (University of Wisconsin, Madison) "Coarse Grain Simulations of Complex Materials - Polymers, Copolymers and Liquid Crystals" |
11:10 am - 11:25 am | Discussion |
11:25 am - 12:15 pm | Modesto Orozco (IRB Barcelona)
"From atomistic to genomic scale simulations" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session B |
6:00 pm | Dinner |
7:30 pm - 9:30 pm | Industrial Applications of Computational Chemistry |
7:30 pm - 7:45 pm | Discussion Leader: Terry Stouch (Springer/JCAMD) |
7:45 pm - 8:20 pm | Theresa Johnson (Pfizer) "Data, data everywhere and not a drop of information: Leveraging high quality internal kinase data into usable information" |
8:20 pm - 8:30 pm | Discussion |
8:30 pm - 9:05 pm | Alice Glättli (BASF)
"Molecular Modelling for Crop Protection" |
9:05 pm - 9:20 pm | Discussion |
THURSDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am - 12:30 pm | Computation of Spectroscopic Observables |
9:00 am - 9:10 am | Discussion Leader: Jed Pitera (IBM Research) |
9:10 am - 9:50 am | Alexei Stuchebrukhov (University of California, Davis)
"Computational studies of redox-driven proton pump cytochrome c oxidase" |
9:50 am - 10:05 am | Discussion |
10:05 am | Coffee Break |
10:35 am - 10:55 am | Stefano Tonzani (Northwestern University)
"A practical approach for DNA spectra and dynamics in solution" |
10:55 am - 11:05 am | Discussion |
11:05 am - 11:25 am | Deniz Sezer (MPI-Biophysics)
"Calculation of ESR spectra from MD simulations" |
11:25 am - 11:35 am | Discussion |
11:35 am - 12:15 pm | Andrei Tokmakoff (MIT) "Simulations of the Infrared Spectroscopy of Water and Proteins" |
12:15 pm - 12:30 pm | Discussion |
12:30 pm | Lunch |
1:30 pm - 4:00 pm | Free Time |
4:00 pm - 6:00 pm | Poster Session B |
6:00 pm | Dinner |
7:00 pm - 7:30 pm | Business Meeting |
| (Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair) |
7:30 pm - 9:30 pm | Physical Methods in Docking and Drug Discovery |
| Discussion Leader: Michelle Lamb (Astra-Zeneca) |
7:30 pm - 8:10 pm | Geoff Skillman (Openeye)
"SAMPL: A true(r) test of modeling" |
8:00 pm - 8:10 pm | Discussion |
8:10 pm - 8:40 pm | Iris Antes (MPI-Informatik)
"Inclusion of protein flexibility in molecular docking" |
8:40 pm - 8:50 pm | Discussion |
8:50 pm - 9:20 pm | B. Woody Sherman (Schrödinger)
"Accurate treatment of protein flexibility, polarized charges, and explicit waters in docking and scoring" |
9:20 pm - 9:30 pm | Discussion |
FRIDAY |
7:30 am - 8:30 am | Breakfast |
9:00 am | Departure |