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Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015

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This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Author(s): Randall Q Snurr, Claire S. Adjiman, David A. Kofke (eds.)
Series: Molecular Modeling and Simulation
Edition: 1
Publisher: Springer Singapore
Year: 2016

Language: English
Pages: XIV, 168
Tags: Biochemical Engineering; Appl.Mathematics/Computational Methods of Engineering; Molecular Medicine; Characterization and Evaluation of Materials

Front Matter....Pages i-xiv
A Discontinuous Potential Model for Protein–Protein Interactions....Pages 1-20
Probing How Defects in Self-assembled Monolayers Affect Peptide Adsorption with Molecular Simulation....Pages 21-35
Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion....Pages 37-52
Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages....Pages 53-77
A Hierarchical, Component Based Approach to Screening Properties of Soft Matter....Pages 79-92
Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads....Pages 93-106
Homogeneous Nucleation of [dmim+][Cl−] from its Supercooled Liquid Phase: A Molecular Simulation Study....Pages 107-123
Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System....Pages 125-135
Atomistic Modeling and Simulation for Solving Gas Extraction Problems....Pages 137-151
Atomistic Simulations of CO2 During “Trapdoor” Adsorption onto Na-Rho Zeolite....Pages 153-168