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

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

Label
Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2015
Title
Foundations of Molecular Modeling and Simulation
Title remainder
Select Papers from FOMMS 2015
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Contributor
Subject
Language
eng
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Cataloging source
MiAaPQ
Literary form
non fiction
Nature of contents
dictionaries
Series statement
Molecular Modeling and Simulation Ser
Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2015
Label
Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2015
Link
http://libproxy.rpi.edu/login?url=https://ebookcentral.proquest.com/lib/rpi/detail.action?docID=4537070
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Copyright
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Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
  • "Series Editorâ{u0080}{u0099}s Preface" -- "Preface" -- "Contents" -- "About the Editors" -- "1 A Discontinuous Potential Model for Proteinâ{u0080}{u0093}Protein Interactions" -- "Abstract" -- "1 Introduction" -- "2 Model Description" -- "3 Simulation Details" -- "3.1 Atomistic Simulation" -- "3.2 DMD Simulation" -- "4 Parameter Development" -- "4.1 Intermolecular Interaction" -- "4.2 Virtual Bond" -- "4.3 Energetic Parameter Adjustment" -- "5 Conclusion" -- "Acknowledgments" -- "References" -- "2 Probing How Defects in Self-assembled Monolayers Affect Peptide Adsorption with Molecular Simulation" -- "Abstract" -- "1 Introduction" -- "2 Methods" -- "2.1 System Setup" -- "2.2 System Setup" -- "3 Results and Discussion" -- "3.1 Convergence of MetaD Simulations" -- "3.2 Clustering of Surface-Bound Structures" -- "4 Summary/Conclusion" -- "Acknowledgments" -- "References" -- "3 Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion" -- "Abstract" -- "1 Introduction" -- "2 Methods" -- "2.1 k-Means Clustering Algorithm" -- "2.2 Multistate Iterative Boltzmann Inversion Method" -- "2.3 Models" -- "3 Results and Discussion" -- "3.1 Modified Chiu Potential" -- "3.2 Potential Derivation and Validation" -- "3.3 Validation and Comparison to Other Models" -- "4 Conclusions" -- "Acknowledgments" -- "References" -- "4 Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages" -- "Abstract" -- "1 Introduction" -- "1.1 Molecular Simulation and Its Tools" -- "1.2 Force Fields" -- "1.3 Goal of This Work" -- "2 Goal-Driven Software Conception" -- "2.1 Wolf2Pack: Intramolecular Parameters" -- "2.2 CoSMoS, GROW, and SpaGrOW: Intermolecular Parameters" -- "2.3 Methodological Aspects of CoSMoS" -- "2.4 Methodological Aspects of GROW" -- "2.5 SpaGrOW as an Enhanced GROW-Alternative"
  • "3 Software Realization" -- "3.1 Wolf2Pack" -- "3.2 CoSMoS, GROW, and SpaGrOW" -- "4 Interlinking Aspects of Bonded and Nonbonded Parameter Optimization" -- "5 Future Work: Methods and Applications" -- "6 Conclusion" -- "References" -- "5 A Hierarchical, Component Based Approach to Screening Properties of Soft Matter" -- "Abstract" -- "1 Introduction" -- "2 Software Concept" -- "2.1 Data Structure" -- "2.2 Equivalence Transforms" -- "2.2.1 Ports" -- "3 Applications" -- "3.1 Defining and Connecting Basic Components" -- "3.2 Patterning Surfaces" -- "4 Screening Soft Matter Systems: Self-assembled Monolayers" -- "5 Conclusion" -- "Acknowledgments" -- "References" -- "6 Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads" -- "Abstract" -- "1 Introduction" -- "2 Quantum Virial Coefficients" -- "3 Thermal Density Matrix and PIMC" -- "4 Computational Details" -- "5 Results" -- "6 Conclusion" -- "Acknowledgments" -- "References" -- "7 Homogeneous Nucleation of [dmim+][Clâ{u0088}{u0092}] from its Supercooled Liquid Phase: A Molecular Simulation Study" -- "Abstract" -- "1 Introduction" -- "2 Simulation Details" -- "2.1 Models" -- "2.2 Order Parameters (OPs)" -- "2.3 String Method in Collective Variables (SMCV)" -- "2.4 Markovian Milestoning with Voronoi Tessellations" -- "3 Results and Discussion" -- "3.1 Determination of the MFEP from the SMCV" -- "3.2 Free Energy and MFPTs from Markovian Milestoning with Voronoi Tessellations" -- "4 Conclusions" -- "Acknowledgments" -- "References" -- "8 Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System" -- "Abstract" -- "1 Introduction" -- "2 Computational Details" -- "3 Results and Discussion" -- "3.1 Molecular Dynamics Simulation on Different Catalyst Compositions" -- "3.2 Thermodynamic Modeling of the Reactants"
  • "3.3 Reactive Force Field Simulations on Benzene Adsorption on the Raney-Nickel Catalyst" -- "4 Conclusions" -- "Acknowledgments" -- "References" -- "9 Atomistic Modeling and Simulation for Solving Gas Extraction Problems" -- "Abstract" -- "1Â{u0083}Introduction" -- "2Â{u0083}Simulation Details" -- "2.1 Methane + n-Butane Mixture" -- "2.2 Gas Hydrates" -- "3Â{u0083}Simulation Results" -- "3.1 Gas Condensates: Bulk Simulations" -- "3.2 Gas Condensates: Pore Simulations" -- "3.3 Phase Diagram of Methane Hydrates" -- "3.4 Diffusion in Hydrogen Hydrates" -- "4Â{u0083}Summary" -- "Acknowledgments" -- "References" -- "10 Atomistic Simulations of CO2 During â{u0080}{u009C}Trapdoorâ{u0080}{u009D} Adsorption onto Na-Rho Zeolite" -- "Abstract" -- "1Â{u0083}Introduction" -- "2Â{u0083}Methods and Models" -- "3Â{u0083}Results and Discussion" -- "3.1 Cation Radial Distribution Function" -- "3.2 Preferred Sites of Adsorption" -- "3.3 An MD Trajectory Showing a CO2 Entering a â{u0080}{u009C}Gatedâ{u0080}{u009D} Ring" -- "4Â{u0083}Conclusions" -- "Acknowledgments"
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unknown
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{'f': 'http://opac.lib.rpi.edu/record=b4392611'}
Extent
1 online resource (176 pages)
Form of item
online
Isbn
9789811011283
Media category
computer
Media MARC source
rdamedia
Media type code
c
Sound
unknown sound
Specific material designation
remote

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