Foundations of Molecular Modeling and Simulation

1. A Discontinuous Potential Model for Protein–Protein Interactions
Qing Shao, Carol K. Hall

2. Probing How Defects in Self-assembled Monolayers Affect Peptide Adsorption with Molecular Simulation
K. G. Sprenger, Yi He, Jim Pfaendtner

3. Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion
Timothy C. Moore, Christopher R. Iacovella, Clare McCabe

4. Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages
Marco Hülsmann, Karl N. Kirschner, Andreas Krämer, Doron D. Heinrich, Ottmar Krämer-Fuhrmann, Dirk Reith

5. A Hierarchical, Component Based Approach to Screening Properties of Soft Matter
Christoph Klein, János Sallai, Trevor J. Jones, Christopher R. Iacovella, Clare McCabe, Peter T. Cummings

6. Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads
Ramachandran Subramanian, Andrew J. Schultz, David A. Kofke

7. Homogeneous Nucleation of [dmim+][Cl−] from its Supercooled Liquid Phase: A Molecular Simulation Study
Xiaoxia He, Yan Shen, Francisco R. Hung, Erik E. Santiso

8. Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System
Sabine Schweizer, Robin Chaudret, Theodora Spyriouni, John Low, Lalitha Subramanian

9. Atomistic Modeling and Simulation for Solving Gas Extraction Problems
Genri E. Norman, Vasily V. Pisarev, Grigory S. Smirnov, Vladimir V. Stegailov

10. Atomistic Simulations of CO2 During “Trapdoor” Adsorption onto Na-Rho Zeolite
Nathan Bamberger, Daniela Kohen

Avainsanat: Chemistry, Biochemical Engineering, Appl.Mathematics/Computational Methods of Engineering, Molecular Medicine, Characterization and Evaluation of Materials