04088nam 22006975 450 991025403830332120200630124239.0981-10-1128-110.1007/978-981-10-1128-3(CKB)3710000000718392(EBL)4537070(DE-He213)978-981-10-1128-3(MiAaPQ)EBC4537070(PPN)194377075(EXLCZ)99371000000071839220160601d2016 u| 0engur|n|---|||||txtrdacontentcrdamediacrrdacarrierFoundations of Molecular Modeling and Simulation Select Papers from FOMMS 2015 /edited by Randall Q Snurr, Claire S. Adjiman, David A. Kofke1st ed. 2016.Singapore :Springer Singapore :Imprint: Springer,2016.1 online resource (176 p.)Molecular Modeling and Simulation, Applications and Perspectives,2364-5083Description based upon print version of record.981-10-1126-5 Includes bibliographical references at the end of each chapters.A Discontinuous-Potential Model for Protein-Protein Interactions -- Probing How Defects in Self-Assembled Monolayers Affect Peptide Adsorption with Molecular Simulation -- Development of a Coarse-Grained Water Forcefield Via Multistate Iterative Boltzmann Inversion -- Optimizing Molecular Models through Force Field Parameterization via the Efficient Combination of Modular Program Packages -- A Hierarchical, Component Based Approach to Screening Properties of Soft Matter -- Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-Classical Beads -- Homogeneous Nucleation of [Dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study -- Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System -- Atomistic Modeling and Simulation at Solving Gas-Extraction Problems -- Atomistic Simulations of CO2 During “Trapdoor” Adsorption Onto Na-Rho Zeolite.This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 is the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting focuses on Molecular Modeling and the Materials Genome.Molecular Modeling and Simulation, Applications and Perspectives,2364-5083Biochemical engineeringApplied mathematicsEngineering mathematicsMolecular biologyMaterials scienceBiochemical Engineeringhttps://scigraph.springernature.com/ontologies/product-market-codes/C12029Mathematical and Computational Engineeringhttps://scigraph.springernature.com/ontologies/product-market-codes/T11006Molecular Medicinehttps://scigraph.springernature.com/ontologies/product-market-codes/B1700XCharacterization and Evaluation of Materialshttps://scigraph.springernature.com/ontologies/product-market-codes/Z17000Biochemical engineering.Applied mathematics.Engineering mathematics.Molecular biology.Materials science.Biochemical Engineering.Mathematical and Computational Engineering.Molecular Medicine.Characterization and Evaluation of Materials.541.220113Snurr Randall Qedthttp://id.loc.gov/vocabulary/relators/edtAdjiman Claire Sedthttp://id.loc.gov/vocabulary/relators/edtKofke David Aedthttp://id.loc.gov/vocabulary/relators/edtMiAaPQMiAaPQMiAaPQBOOK9910254038303321Foundations of molecular modeling and simulation1904785UNINA