{"product_id":"computational-pharmaceutics-9781118573990","title":"Computational Pharmaceutics","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cp\u003eMolecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems.\u003c\/p\u003e \u003cp\u003eThe book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein\/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems.\u003c\/p\u003e \u003cp\u003eAlthough there are a number of existing books about rational drug design with molecular modeling techniques, these techniques s\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003c\/p\u003e\u003cp\u003eList of Contributors xi\u003c\/p\u003e \u003cp\u003eSeries Preface xiii\u003c\/p\u003e \u003cp\u003ePreface xv\u003c\/p\u003e \u003cp\u003eEditors' Biographies xvii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Introduction to Computational Pharmaceutics 1\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eDefang Ouyang and Sean C. Smith\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 What Is Computational Pharmaceutics? 1\u003c\/p\u003e \u003cp\u003e1.2 Application of Computational Pharmaceutics 3\u003c\/p\u003e \u003cp\u003e1.3 Future Prospects 4\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Crystal Energy Landscapes for Aiding@Crystal Form Selection 7\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eSarah L. Price\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 7\u003c\/p\u003e \u003cp\u003e2.2 CSP Methods for Generating Crystal Energy Landscapes 10\u003c\/p\u003e \u003cp\u003e2.3 Examples of the Use of Crystal Energy Landscapes as a Complement to@Solid Form Screening 18\u003c\/p\u003e \u003cp\u003e2.4 Outlook 24\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Solubilization of Poorly Soluble Drugs: Cyclodextrin]Based Formulations 31\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eSachin S. Thakur, Harendra S. Parekh, Carl H. Schwable, Yong Gan, and Defang Ouyang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Cyclodextrins in Pharmaceutical Formulations –Overview 31\u003c\/p\u003e \u003cp\u003e3.2 Drug]CD Complexes –Preparation Methods 35\u003c\/p\u003e \u003cp\u003e3.3 Physicochemical Principles Underlying Drug]CD Complexes 36\u003c\/p\u003e \u003cp\u003e3.4 Characterization of Drug]CD Complexes 38\u003c\/p\u003e \u003cp\u003e3.5 Theoretical Progress of CD Studies 41\u003c\/p\u003e \u003cp\u003e3.6 Future Prospects of Cyclodextrin Formulation 44\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Molecular Modeling of Block Copolymer Self]Assembly and Micellar Drug Delivery 53\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eMyungshim Kang, Dennis Lam, Dennis E. Discher, and Sharon M. Loverde\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 53\u003c\/p\u003e \u003cp\u003e4.2 Simulation Methods 58\u003c\/p\u003e \u003cp\u003e4.3 Simulations of Micellar Drug Delivery 63\u003c\/p\u003e \u003cp\u003e4.4 Taxol 68\u003c\/p\u003e \u003cp\u003e4.5 Summary and Conclusions 74\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Solid Dispersion–a Pragmatic Method to Improve the Bioavailability of Poorly Soluble Drugs 81\u003c\/b\u003e\u003cbr\u003e\u003ci\u003ePeng Ke, Sheng Qi, Gabriele Sadowski, and Defang Ouyang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction of Solid Dispersion 81\u003c\/p\u003e \u003cp\u003e5.2 Preparation Methods for Solid Dispersions 83\u003c\/p\u003e \u003cp\u003e5.3 Thermodynamics of Solid Dispersions 85\u003c\/p\u003e \u003cp\u003e5.4 Molecular Structure of Amorphous Solid Dispersions 89\u003c\/p\u003e \u003cp\u003e5.5 Physical Stability of Solid Dispersions 91\u003c\/p\u003e \u003cp\u003e5.6 Future Prospects 97\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Computer Simulations of Lipid Membranes and Liposomes for Drug@Delivery 101\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eDavid William O’Neill, Sang Young Noh, and Rebecca Notman\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction 101\u003c\/p\u003e \u003cp\u003e6.2 Methodological Considerations 102\u003c\/p\u003e \u003cp\u003e6.3 Model Membranes 105\u003c\/p\u003e \u003cp\u003e6.4 Small Molecule Uptake and Permeation across Membranes 108\u003c\/p\u003e \u003cp\u003e6.5 Nanoparticle–Membrane Interactions 111\u003c\/p\u003e \u003cp\u003e6.6 Mechanisms of Action of Chemical Penetration Enhancers 114\u003c\/p\u003e \u003cp\u003e6.7 Future Challenges 116\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Molecular Modeling for Protein Aggregation and Formulation 123\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eDorota Roberts, Jim Warwicker, and Robin Curtis\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 123\u003c\/p\u003e \u003cp\u003e7.2 Protein Aggregation Pathways in Liquid Formulations 127\u003c\/p\u003e \u003cp\u003e7.3 Protein–Cosolvent Interactions 129\u003c\/p\u003e \u003cp\u003e7.4 Protein–Protein Interactions 133\u003c\/p\u003e \u003cp\u003e7.5 Informatics Studies of Protein Aggregation 136\u003c\/p\u003e \u003cp\u003e7.6 Future Prospects 140\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level 149\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eXiaotian Sun, Zhiwei Feng, Tingjun Hou, and Youyong Li\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 149\u003c\/p\u003e \u003cp\u003e8.2 Materials and Methods 152\u003c\/p\u003e \u003cp\u003e8.3 Summary 164\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Molecular and Analytical Modeling of@Nanodiamond for Drug Delivery@Applications 169\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eLin Lai and Amanda S. Barnard\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 169\u003c\/p\u003e \u003cp\u003e9.2 Structure of Individual NDs 170\u003c\/p\u003e \u003cp\u003e9.3 Surface Chemistry and Interactions 172\u003c\/p\u003e \u003cp\u003e9.4 NDs as a Therapeutic Platform 187\u003c\/p\u003e \u003cp\u003e9.5 Outlook 189\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Molecular Modeling of Layered Double Hydroxide Nanoparticles for@Drug Delivery 197\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eVinuthaa Murthy, Zhi Ping Xu, and Sean C. Smith\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 197\u003c\/p\u003e \u003cp\u003e10.2 Basic Structure of LDH 198\u003c\/p\u003e \u003cp\u003e10.3 Synthesis of LDH 199\u003c\/p\u003e \u003cp\u003e10.4 Molecular Modeling Methodology 200\u003c\/p\u003e \u003cp\u003e10.5 Conclusions 214\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Molecular Modeling as a Tool to Understand the Role of Poly(Ethylene) Glycol in Drug Delivery 217\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eAlex Bunker\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 PEGylation in Drug Delivery 217\u003c\/p\u003e \u003cp\u003e11.2 A Brief History of the Computational Modeling of PEG 220\u003c\/p\u003e \u003cp\u003e11.3 Molecular Modeling Applied to the Role PEG Plays in Drug Delivery 221\u003c\/p\u003e \u003cp\u003e11.4 Future Directions 224\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 3D Structural Investigation of@Solid@Dosage Forms 235\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eXianzhen Yin, Li Wu, You He, Zhen Guo, Xiaohong Ren, Qun Shao, Jingkai Gu, Tiqiao Xiao, Peter York, and Jiwen Zhang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Structural Architectures of Solid Dosage Forms and Methods of Investigation– an Overview 235\u003c\/p\u003e \u003cp\u003e12.2 Synchrotron Radiation X]Ray Computed Microtomography 239\u003c\/p\u003e \u003cp\u003e12.3 Principles and Procedures for SR]μ Studies 239\u003c\/p\u003e \u003cp\u003e12.4 3D Visualization and Quantitative Characterization 245\u003c\/p\u003e \u003cp\u003e12.5 Future Prospects 258\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Physiologically Based Pharmacokinetic Modelling in Drug Delivery 263\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eRaj K. Singh Badhan\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 263\u003c\/p\u003e \u003cp\u003e13.2 Modelling and Simulation Process 264\u003c\/p\u003e \u003cp\u003e13.3 Pharmacokinetic Principles 264\u003c\/p\u003e \u003cp\u003e13.4 Pharmacokinetic Modelling Approaches 267\u003c\/p\u003e \u003cp\u003e13.5 Pharmacokinetic Software for Modelling 270\u003c\/p\u003e \u003cp\u003e13.6 Developing a PBPK Model for an Orally Dosed Compound 270\u003c\/p\u003e \u003cp\u003e13.7 Developing the Model 280\u003c\/p\u003e \u003cp\u003e13.8 Summary 286\u003c\/p\u003e \u003cp\u003eReferences 286\u003c\/p\u003e \u003cp\u003eIndex 293\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49528832459095,"sku":"9781118573990","price":999.99,"currency_code":"GBP","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781118573990.jpg?v=1731873195","url":"https:\/\/bookcurl.com\/products\/computational-pharmaceutics-9781118573990","provider":"Book Curl","version":"1.0","type":"link"}