Foundations of Molecular Modeling and Simulation

1. Front Matter

   Pages i-xiv

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2. A Discontinuous Potential Model for Protein–Protein Interactions

   • Qing Shao, Carol K. Hall

   Pages 1-20

3. Probing How Defects in Self-assembled Monolayers Affect Peptide Adsorption with Molecular Simulation

   • K. G. Sprenger, Yi He, Jim Pfaendtner

   Pages 21-35

4. Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion

   • Timothy C. Moore, Christopher R. Iacovella, Clare McCabe

   Pages 37-52

5. 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

   Pages 53-77

6. 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

   Pages 79-92

7. Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads

   • Ramachandran Subramanian, Andrew J. Schultz, David A. Kofke

   Pages 93-106

8. Homogeneous Nucleation of [dmim+][Cl−] from its Supercooled Liquid Phase: A Molecular Simulation Study

   • Xiaoxia He, Yan Shen, Francisco R. Hung, Erik E. Santiso

   Pages 107-123

9. Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System

   • Sabine Schweizer, Robin Chaudret, Theodora Spyriouni, John Low, Lalitha Subramanian

   Pages 125-135

10. Atomistic Modeling and Simulation for Solving Gas Extraction Problems

    • Genri E. Norman, Vasily V. Pisarev, Grigory S. Smirnov, Vladimir V. Stegailov

    Pages 137-151

11. Atomistic Simulations of CO2 During “Trapdoor” Adsorption onto Na-Rho Zeolite

    • Nathan Bamberger, Daniela Kohen

    Pages 153-168

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.

• Density Functional Theory
• FOMMS 2015
• Molecular Dynamics
• Molecular Simulation
• Molecular modeling
• Monte Carlo Simulation
• Simulation of Biomolecules
• biochemical engineering

• Department of Chemical &, Northwestern University, Evanston, USA

  Randall Q Snurr

• Chemical Engineering, Imperial College London, London, United Kingdom

  Claire S. Adjiman

• York Buffalo, The State University of New, Buffalo, USA

  David A. Kofke

Randall Q. Snurr is the John G. Searle Professor of Chemical and Biological Engineering at Northwestern University. He holds BSE and PhD degrees in chemical engineering from the University of Pennsylvania and the University of California, Berkeley, respectively, and performed post-doctoral research at the University of Leipzig supported by a fellowship from the Alexander von Humboldt Foundation. Other honors include the Institute Award for Excellence in Industrial Gases Technology from the American Institute of Chemical Engineers, the Leibniz professorship at the University of Leipzig, and a CAREER award from the National Science Foundation. He was named a Highly Cited Researcher for the period 2002-2012 by Thomson Reuters. He was a Senior Editor of the Journal of Physical Chemistry and currently serves on the editorial boards of several journals. His research interests include development of new nanoporous materials for energy and environmental applications, molecular simulation, adsorption separations, diffusion in nanoporous materials, and catalysis.

Claire S. Adjiman is Professor of Chemical Engineering at Imperial College London. She holds an MEng from Imperial College and a PhD from Princeton University, both in Chemical Engineering. Her research interests lie in the area of integrated process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She is the recipient of several prizes including a RAEng-ICI Fellowship (1998-2003), the Philip Leverhulme Prize for Engineering (2009), the SCI Armstrong Lecture (2011). She holds an EPSRC Leadership Fellowship (2012-2017) and was elected Fellow of the IChemE in 2013. In 2011, she co-edited a book on Molecular Systems Engineering published by Wiley-VCH. 

David A. Kofke received his B.S. in chemical engineering from Carnegie Mellon University, and his Ph.D from the University of Pennsylvania, advised by Eduardo Glandt. Since 1989 he has been on the chemical engineering faculty of the University at Buffalo (SUNY), where he served as department chair for six years, and now holds the rank of SUNY Distinguished Professor. Author of over 130 refereed publications, Kofke’s research currently focuses on rigorous molecular-based free-energy calculations for crystal-structure prediction, and calculation of virial coefficients and other cluster integrals from molecular models. Among other awards, Kofke is the recipient of the triennial John M. Prausnitz Award for applied chemical thermodynamics, the Jacob F. Schoellkopf Medal, and the Himmelblau Award from the CAST division of AIChE. Prof. Kofke is a member since 1999 of the Board of Trustees of CACHE, where he served as President in 2010-2012. He is a Fellow of AIChE and AAAS.

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