Foundations of Molecular Modeling and Simulation

<p>A Discontinuous-Potential Model for Protein-Protein Interactions.-&nbsp;Probing How Defects in Self-Assembled Monolayers Affect Peptide Adsorption with Molecular Simulation.-&nbsp;Development of a Coarse-Grained Water Forcefield Via Multistate Iterative Boltzmann Inversion.-&nbsp;Optimizing Molecular Models through Force Field Parameterization via the Efficient Combination of Modular Program Packages.-&nbsp;A Hierarchical, Component Based Approach to Screening Properties of Soft Matter.-&nbsp;Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-Classical Beads.-&nbsp;Homogeneous Nucleation of [Dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study.-&nbsp;Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System.-&nbsp;Atomistic Modeling and Simulation at Solving Gas-Extraction Problems.-&nbsp;Atomistic Simulations of CO2 During “Trapdoor” Adsorption Onto Na-Rho Zeolite.</p><p></p><p></p><p></p><p></p><p></p><p></p><p></p>