Search Results - "molecular model"

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

Table of Contents: “…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.…”
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Variational Methods in Molecular Modeling

“…Molecular Modeling and Simulation, Applications and Perspectives,…”
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Molecular Simulation Studies on Thermophysical Properties With Application to Working Fluids / by Raabe, Gabriele

Table of Contents: “…Introduction -- Introduction to Statistical Mechanics -- Monte Carlo Simulations -- Molecular Dynamics Simulations -- Running Molecular Simulations -- Molecular Models (Force Fields) -- Thermophysical and Structural Properties from Molecular Simulation -- Applications of Molecular Simulations to Studies on Working Fluids -- Conclusion and Outlook -- A Force Field Parameters.…”
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Insights into the Chemistry of Organic Structure-Directing Agents in the Synthesis of Zeolitic Materials

Table of Contents: “…Introduction of structure-directing phenomenon by organic molecules: general aspects -- Location of organic structure-directing agents by diffraction techniques -- Molecular modelling of organic structure-direction phenomena -- Beyond nitrogen organic structure-directing agents -- Role of supramolecular chemistry during templating phenomenon in zeolite synthesis -- Metal Complexes as structure directing agents for zeolites and related microporous materials -- Chiral organic structure-directing agents.…”
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Advances in QSAR Modeling Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences /

Table of Contents: “…Performance parameters and validation practices in QSAR modeling -- Towards interpretable QSAR models -- The use of topological indices in QSAR and QSPR modeling -- The Maximum Common Substructure (MCS) search as a new tool for SAR and QSAR -- The universal approach for structural and physico-chemical interpretation of QSAR/QSPR models -- Generative Topographic Mapping approach -- Monte Carlo methods for solution of tasks in Environmental Sciences -- QSAR in Environmental Research -- QSAR applications for environmental chemical prioritization: Biotransformation of chemicals -- QSAR modeling in environmental risk assessment: application to the prediction of pesticide toxicity -- Counter propagation artificial neural network (CP ANN) models for prediction of carcinogenicity of non congeneric chemicals for regulatory uses -- Strategy for identification of critical nanomaterials properties linked to biological impacts: interlinking of experimental and computational approaches -- QSAR/QSPR modeling inthe design of drug candidates with balanced pharmacodynamics and pharmacokinetic properties -- Molecular modeling of food chemicals as potential bioactive compounds -- On application QSARs in Food and Agricultural Sciences: History and Recent Developments.…”
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Advances in Computational Toxicology Methodologies and Applications in Regulatory Science /

Table of Contents: “…Computational Toxicology Promotes Regulatory Science -- Tasks, Major Challenges and Emerging Modelling Methods for Computational Toxicology -- Xenobiotic Metabolism by Cytochrome P450s: Insights Gained from Molecular Simulations -- Applications of Molecular Modeling to Probe the Mechanism of Endocrine Disruptor Action -- Mixture Toxicity -- Towards reproducible in silico practice via OpenTox -- Combining Machine Learning and Multilayer Networks for Toxicity Prediction -- Matrix and tensor factorization for toxicity modelling -- Network-based In Silico Assessment of Drug Cardiotoxicity -- Mode-of-action-guided chemical toxicity prediction: A novel in silico approach for predictive toxicology -- Machine learning methods for toxicity analysis -- Predictive modeling of Tox21 data -- The NTP DrugMatrix Toxicogenomics Database and Analysis Tool -- Applications of Computational Toxicology for Risk Assessment of Food Ingredients and Indirect Food Additives -- In silico prediction of the point of departure (POD) with high throughput data -- The application of topic modeling on drug safety signal detection and analysis -- Molecular dynamics simulations and applications in computational toxicology -- Computational modeling for prediction of drug-induced liver injury in humans -- Genomics in vitro to in vivo extrapolation (GIVIVE) for drug safety evaluation.…”
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Metal Soaps in Art Conservation and Research /

Table of Contents: “…Foreword -- Preface -- List of Contributors -- 1 A Brief History of Metal Soaps in Paintings From a Conservation Perspective -- Part I Formation, Migration and Environmental Influences -- 2 Zinc Soaps: An Overview of Zinc Oxide Reactivity and Consequences of Soap Formation in Oil-Based Paintings -- 3 Towards a Complete Molecular Model for the Formation of Metal Soaps in Oil Paints -- 4 Understanding the Dynamics and Structure of Lead Soaps in Oil Paintings Using Multinuclear NMR -- 5 Historical Evolutions of Lead-Fat Formula from Antiquity to Modern Times: An Echo Between Pharmacy and Painting -- 6 Impact of Lead Soaps on the Formation of Age Craquelure -- 7 An Investigation into Metal Ions in Varnish Coatings -- 8 Ageing of Natural Resins in Presence of Pigments: Metal Soaps and Oxalates Formation -- 9 Factors Affecting the Reactivity of Zinc Oxide with Different Drying Oils: A Vibrational Spectroscopy Study -- Part II Innovative Approaches to the Characterization of Metal Soaps and Oxalates -- 10 Tracking Metal Oxalates and Carboxylates on Painting Surfaces by Non-Invasive Reflection Mid-FTIR Spectroscopy -- 11 Identification and Distribution of Metal Soaps and Oxalates in Oil and Tempera Paint Layers in 15th Century Altarpieces Using Synchrotron Radiation Techniques -- 12 Photoluminescence Micro-Imaging Sheds New Light on Phase Characterization in the Development of Metal Soaps in Historical Paintings -- 13 Physicochemistry of Pure Lead(II) Soaps: Crystal Structures, Solid and Liquid Mesophases, and Glass Phases: Crystallographic, Calorimetric and Pair Distribution Function Analysis -- Part III Characterization and Treatment -- 14 Taking Different Forms: Metal Soaps in Paintings, Diagnosis of Condition, and Issues for Treatment -- 15 Characterization and Removal of a Disfiguring Oxalate Crust on a Large Altarpiece by Hans Memling -- 16 The Development of an Aqueous Gel Testing Procedure for the Removal of Lead-Rich Salt Crusts on the Surface of Paintings by Giovanni Antonio Pellegrini (1675-1741) in the 'Golden Room' of the Mauritshuis -- 17 The Formation of Calcium Fatty Acid Salts in Oil Paint: Two Case Studies -- Part IV Case Studies in 19th and 20th Century Art: Artists and Paint Makers -- 18 Everything Old is New Again: Revisiting a Historical Symposium on Zinc Oxide Paint Films -- 19 Notes on Metal Soap Extenders in Modern Oil Paints: History, Use, Degradation, and Analysis -- 20 Delamination due to Zinc Soap Formation in an Oil Painting by Piet Mondrian (1872-1944): Conservation Issues and Possible Implications for Treatment -- 21 Paint Delamination as a Result of Zinc Soap Formation in an Early Mondrian Painting -- 22 Photometric Stereo by UV-Induced Fluorescence to Detect Protrusions on Georgia O'Keeffe's Paintings -- 23 A Montparnasse Disease? …”
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Dielectric materials for electrical engineering /

Table of Contents: “…Introduction3.2. Molecular modeling applied to polymers; 3.2.1. Energy diagram: from the n-alkanes to polyethylene; 3.2.2. …”
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Characterization of polymer blends : miscibility, morphology and interfaces /

Table of Contents: “…2.2.6 Extension of the Flory-Huggins Model to Systems with Specific Interactions2.2.7 The Dependence of Miscibility on Blend Composition and Temperature; 2.2.8 The Painter-Coleman Association Model (PCAM); 2.2.9 Analysis of the Miscibility Using Molecular Modeling Calculations; 2.2.10 Classification of Miscible Systems; 2.2.10.1 Entropically Driven Miscible Systems; 2.2.10.2 Enthalpically Driven Miscible Systems; 2.3 Revision of Polymer Blends Based on Biodegradable Polyesters; 2.3.1 Blends Containing Poly(lactic acid) or Poly(lactide) (PLA); 2.3.1.1 PLA/PLA Blends.…”
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Nanoscale Fluid Transport From Molecular Signatures to Applications / by Ho, Tuan Anh

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Smoothed Particle Hydrodynamics Fundamentals and Basic Applications in Continuum Mechanics / by Dutra Fraga Filho, Carlos Alberto

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Synthesis and Characterisation of Non-Fullerene Electron Acceptors for Organic Photovoltaics by Holliday, Sarah

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Theory of Sum Frequency Generation Spectroscopy by Morita, Akihiro

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Encyclopedia of Nanotechnology

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