Modeling Ligand Binding Affinities By Direct Computation Of Free Energies
Michael R. Shirts, Department of Chemistry, Columbia University, Havemeyer Hall MC 3131, New York, NY 10027, Guha Jayachandran, Computer Science, Stanford University, Clark Center MC 9025, Stanford, CA 94305, Christopher D. Snow, Chemical Engineering, California Institute of Technology, M/C 210-41, 91125, Pasadena, CA, Vijay S. Pande, Department of Chemistry, Stanford University, MC 5080, Stanford, CA 94305-5080 and Richard A. Friesner, Department of Chemistry, Columbia University, Havemeyer Hall MC 3110, New York, NY 10027 |
A Method To Predict The Conformational Ensembles, Interactions, And Transport Properties Of Short Peptides
M. Scott Shell, Pharmaceutical Chemistry, University of California San Francisco, 600 16th Street, Box 2240, San Francisco, CA 94143 and Ken A. Dill, Pharmaceutical Chemistry, University of California San Francisco, 600 16th Street, N-472F, San Francisco, CA 94143 |
Multiscale Monte Carlo Modeling of Proteins
Jerome P. Nilmeier, Biophysics, UC San Francisco, 71 Kissling St., San Francisco, CA 94103, Evangelos Coutsias, Applied Mathematics, University of New Mexico and Matt Jacobson, Pharmaceutical Chemistry, UC San Francisco, 71 Kissling St., San Francisco, CA 94103 |
Integration Of Multi-Scale Stochastic Differential Equations For Biomolecular Systems Near But Not At The Thermodynamic Limit
Vassilios Sotiropoulos1, Marie-Nathalie Contou-Carrere2, Prodromos Daoutidis2 and Yiannis Kaznessis2, (1)Chemical Engineering and Material Science, University of Minnesota, 151 Amundson Hall, 421 Washington Ave SE, Minneapolis, MN 55455, (2)Chemical Engineering and Materials Science, University of Minnesota, 151 Amundson Hall, 421 Washington Ave SE, Minneapolis, MN 55455 |
| Break |
Atomistic Simulation of Peptide Binding to Metal Nanonoparticle Surfaces
Hendrik Heinz1, Kshitij C. Jha1, Rajesh R. Naik2, Ruth Pachter2 and B. L. Farmer2, (1)Dept of Polymer Engineering, University of Akron, Akron, OH 44325-0301, (2)Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson-AFB, OH 45433 |
Molecular Dynamics Simulations Of The Groel Heptamer
Cameron F. Abrams, Drexel University, Department of Chemical Engineering, Philadelphia, PA 19104 |
Multiscale Modeling And Simulation Of The Open-To-Close Transition Of Adenylate Kinase
Jhih-Wei Chu, Chemical Engineering, University of California, Berkeley, 101A Gilman, UC Berkeley, Berkeley, CA 94720 and Jason Brokaw, Chemistry, University of California, Berkeley, 101A Gilman, UC Berkeley, Berkeley, CA 94720 |
|