Title page -- Table of Contents -- List of Contributors -- Series Preface -- Preface -- Editors' Biographies -- 1 Introduction to Computational Pharmaceutics -- 1.1 What Is Computational Pharmaceutics? -- 1.2 Application of Computational Pharmaceutics -- 1.3 Future Prospects -- References -- 2 Crystal Energy Landscapes for Aiding Crystal Form Selection -- 2.1 Introduction -- 2.2 CSP Methods for Generating Crystal Energy Landscapes -- 2.3 Examples of the Use of Crystal Energy Landscapes as a Complement to Solid Form Screening -- 2.4 Outlook -- Acknowledgements -- References -- 3 Solubilization of Poorly Soluble Drugs: Cyclodextrin-Based Formulations -- 3.1 Cyclodextrins in Pharmaceutical Formulations - Overview -- 3.2 Drug-CD Complexes - Preparation Methods -- 3.3 Physicochemical Principles Underlying Drug-CD Complexes -- 3.4 Characterization of Drug-CD Complexes -- 3.5 Theoretical Progress of CD Studies -- 3.6 Future Prospects of Cyclodextrin Formulation -- References -- 4 Molecular Modeling of Block Copolymer Self-Assembly and Micellar Drug Delivery -- 4.1 Introduction -- 4.2 Simulation Methods -- 4.3 Simulations of Micellar Drug Delivery -- 4.4 Taxol -- 4.5 Summary and Conclusions -- References -- 5 Solid Dispersion - a Pragmatic Method to Improve the Bioavailability of Poorly Soluble Drugs -- 5.1 Introduction of Solid Dispersion -- 5.2 Preparation Methods for Solid Dispersions -- 5.3 Thermodynamics of Solid Dispersions -- 5.4 Molecular Structure of Amorphous Solid Dispersions -- 5.5 Physical Stability of Solid Dispersions -- 5.6 Future Prospects -- References -- 6 Computer Simulations of Lipid Membranes and Liposomes for Drug Delivery -- 6.1 Introduction -- 6.2 Methodological Considerations -- 6.3 Model Membranes -- 6.4 Small Molecule Uptake and Permeation across Membranes -- 6.5 Nanoparticle-Membrane Interactions.

6.6 Mechanisms of Action of Chemical Penetration Enhancers -- 6.7 Future Challenges -- Acknowledgements -- References -- 7 Molecular Modeling for Protein Aggregation and Formulation -- 7.1 Introduction -- 7.2 Protein Aggregation Pathways in Liquid Formulations -- 7.3 Protein-Cosolvent Interactions -- 7.4 Protein-Protein Interactions -- 7.5 Informatics Studies of Protein Aggregation -- 7.6 Future Prospects -- References -- 8 Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level -- 8.1 Introduction -- 8.2 Materials and Methods -- 8.3 Summary -- Acknowledgements -- References -- 9 Molecular and Analytical Modeling of Nanodiamond for Drug Delivery Applications -- 9.1 Introduction -- 9.2 Structure of Individual NDs -- 9.3 Surface Chemistry and Interactions -- 9.4 NDs as a Therapeutic Platform -- 9.5 Outlook -- References -- 10 Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery -- 10.1 Introduction -- 10.2 Basic Structure of LDH -- 10.3 Synthesis of LDH -- 10.4 Molecular Modeling Methodology -- 10.5 Conclusions -- References -- 11 Molecular Modeling as a Tool to Understand the Role of Poly(Ethylene) Glycol in Drug Delivery -- 11.1 PEGylation in Drug Delivery -- 11.2 A Brief History of the Computational Modeling of PEG -- 11.3 Molecular Modeling Applied to the Role PEG Plays in Drug Delivery -- 11.4 Future Directions -- References -- 12 3D Structural Investigation of Solid Dosage Forms -- 12.1 Structural Architectures of Solid Dosage Forms and Methods of Investigation - an Overview -- 12.2 Synchrotron Radiation X-Ray Computed Microtomography -- 12.3 Principles and Procedures for SR-μCT Studies -- 12.4 3D Visualization and Quantitative Characterization -- 12.5 Future Prospects -- References -- 13 Physiologically Based Pharmacokinetic Modelling in Drug Delivery -- 13.1 Introduction.

13.2 Modelling and Simulation Process -- 13.3 Pharmacokinetic Principles -- 13.4 Pharmacokinetic Modelling Approaches -- 13.5 Pharmacokinetic Software for Modelling -- 13.6 Developing a PBPK Model for an Orally Dosed Compound -- 13.7 Developing the Model -- 13.8 Summary -- References -- Index -- End User License Agreement.