This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science Content: Computational Pharmaceutical Solid-State Chemistry / Yuriy A Abramov -- Navigating the Solid Form Landscape with Structural Informatics / Peter T A Galek, Elna Pidcock, Peter A Wood, Neil Feeder, Frank H Allen -- Theoretical Hydrogen-Bonding Analysis for Assessment of Physical Stability of Pharmaceutical Solid Forms / Yuriy A Abramov -- Improving Force Field Parameters for Small-Molecule Conformation Generation / Dmitry Lupyan, Yuriy A Abramov, Woody Sherman -- Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials / Graeme M Day -- Integrating Computational Materials Science Tools in Form and Formulation Design / Joseph F Krzyzaniak, Paul A Meenan, Cheryl L Doherty, Klimentina Pencheva, Suman Luthra, Aurora Cruz-Cabeza -- Current Computational Approaches at Astrazeneca for Solid-State and Property Predictions / Sten O Nilsson Lill, Staffan Schantz, Viktor Broo, Anders Broo -- Synthonic Engineering / Kevin J Roberts, Robert B Hammond, Vasuki Ramachandran, Robert Docherty -- New Developments in Prediction of Solid-State Solubility and Cocrystallization Using COSMO-RS Theory / Christoph Loschen, Andreas Klamt -- Modeling and Prediction of Solid Solubility by GE Models / Larissa P Cunico, Anjan K Tula, Roberta Ceriani, Rafiqul Gani -- Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug-Like Molecules / David S Palmer, Maxim V Fedorov -- Calculation of NMR Tensors / Luís Mafra, Sérgio Santos, Mariana Sardo, Heather Frericks Schmidt -- Molecular Dynamics Simulations of Amorphous Systems / Bradley D Anderson, Tian-Xiang Xiang -- Numerical Simulations of Unit Operations in Pharmaceutical Solid Dose Manufacturing / Ekneet Kaur Sahni, Shivangi Naik, Bodhisattwa Chaudhuri.
