Modeling solvent environments [[electronic resource] ] : applications to simulations of biomolecules / / edited by Michael Feig

• Record Nr.: UNINA9910139545203321
• Pubbl/distr/stampa: Weinheim, : Wiley-VCH Verlag GmbH, c2010
• ISBN: 1-282-47232-1; 9786612472329; 3-527-62925-4; 3-527-62926-2
• Descrizione fisica: 1 online resource (336 p.)
• Altri autori (Persone): FeigMichael
• Disciplina: 541.3482011
• Soggetti: Solvents; Biomolecules; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Modeling Solvent Environments: Applications to Simulations of Biomolecules; Contents; Preface; List of Contributors; 1: Biomolecular Solvation in Theory and Experiment; 1.1 Introduction; 1.2 Theoretical Views of Solvation; 1.2.1 Equilibrium Thermodynamics of Solvation; 1.2.2 Radial Distribution Functions; 1.2.3 Integral Equation Formalisms; 1.2.4 Kirkwood-Buff Theory; 1.2.5 Kinetic Effects of Solvation; 1.3 Computer Simulation Methods in the Study of Solvation; 1.3.1 Molecular Dynamics and Monte Carlo Simulations; 1.3.2 Water Models; 1.3.3 Solvent Structure and Dynamics from Simulations; 1.3.4 Free Energy Simulations1.4 Experimental Methods in the Study of Solvation; 1.4.1 X-Ray/Neutron Diffraction and Scattering; 1.4.2 Nuclear Magnetic Relaxation; 1.4.3 Optical Spectroscopy; 1.4.4 Dielectric Dispersion; 1.5 Hydration of Proteins; 1.5.1 Protein Folding and Peptide Conformations in Aqueous Solvent; 1.5.2 Molecular Properties of Water Near Protein Surfaces; 1.5.3 Water Molecules at Protein-Ligand and Protein-Protein Interfaces; 1.6 Hydration of Nucleic acids; 1.7 Non-Aqueous Solvation; 1.7.1 Alcohols; 1.7.2 Urea; 1.7.3 Glycerol; 1.8 Summary; References; 2: Model-Free "Solvent Modeling" in Chemistry and Biochemistry Based on the Statistical Mechanics of Liquids2.1 Introduction; 2.2 Outline of the RISM and 3D-RISM theories; 2.3 Partial Molar Volume of Proteins; 2.4 Detecting Water Molecules Trapped Inside Protein; 2.5 Selective Ion Binding by Protein; 2.6 Water Molecules Identified as a Substrate for Enzymatic Hydrolysis of Cellulose; 2.7 CO Escape Pathway in Myoglobin; 2.7.1 Effect of Protein Structure on the Distribution of Xe; 2.7.2 Partial Molar Volume Change Through the CO Escape Pathway of Myoglobin; 2.8 Perspective; References; 3: Developing Force Fields From the Microscopic Structure of Solutions: The Kirkwood-Buff Approach3.1 Introduction; 3.2 Biomolecular Force Fields; 3.3 Examples of Problems with Current Force Fields; 3.4 Kirkwood-Buff Theory; 3.5 Applications of Kirkwood-Buff Theory; 3.6 The General KBFF Approach; 3.7 Technical Aspects of the KBFF Approach; 3.8 Results for Urea and Water Binary Solutions; 3.9 Preferential Interactions of Urea; 3.10 Conclusions and Future Directions; Acknowledgments; References; 4: Osmolyte Influence on Protein Stability: Perspectives of Theory and Experiment; 4.1 Introduction; 4.2 Denaturing Osmolytes4.2.1 Does Urea Weaken Water Structure?; 4.2.2 Effect of Urea on Hydrophobic Interactions; 4.2.3 Direct Interaction of Urea with Proteins; 4.3 Protecting Osmolytes; 4.3.1 Do Protecting Osmolytes Increase Water Structure?; 4.3.2 Effect of Protecting Osmolytes on Hydrophobic Interactions; 4.4 Mixed Osmolytes; 4.5 Conclusions; Acknowledgments; References; 5: Modeling Aqueous Solvent Effects through Local Properties of Water; 5.1 The Role of Water and Cosolutes on Macromolecular Thermodynamics; 5.2 Forces Induced by Water in Aqueous Solutions; 5.2.1 Interactions in Water-Accessible Regions of Proteins
• Sommario/riassunto: A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio me

Code-switching with the Gods : the Bilingual (Old Coptic-Greek) Spells of PGM IV (P. Bibliothèque Nationale Supplément Grec. 574) and their Linguistic, Religious, and Socio-Cultural Context in Late Roman Egypt / / Edward O. D. Love

• Record Nr.: UNINA9910818690403321
• Autore: Love Edward O. D.
• Pubbl/distr/stampa: Berlin, [Germany] : , : De Gruyter, , 2016; ©2016
• ISBN: 3-11-046783-6
• Descrizione fisica: 1 online resource (400 p.)
• Collana: Zeitschrift für ägyptische Sprache und Altertumskunde. Beiheft ; ; Band 4
• Classificazione: AM 45630
• Disciplina: 230.17
• Soggetti: Coptic language; Egypt Religion; Egypt Antiquities, Roman; Egypt
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: Frontmatter -- Acknowledgements -- Preface -- Abbreviations -- Contents -- Introduction -- 1. “The Old Coptic Magical Texts” of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 2. The Graphemes and Phonemes of “The Old Coptic Magical Texts” of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 3. Contextualising the Bilingual Spells of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 4. Contextualising the Bilingual Divinations of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 5. Contextualising the Bilingual “Old Coptic Love Spell” of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 6. Contextualising the Bilingual Exorcism of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- 7. The Practitioners of the “Old Coptic Magical Texts” of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- Appendix 1 – Interlinear transcription of the format of the text as extant in codex P. Bibliothèque nationale Supplément grec. 574 and transliteration of the text as established as PGM IV -- Appendix 2 – The multivalent OC graphemes of P. Bibliothèque ; nationale Supplément grec. 574 (PGM IV) -- Appendix 3 – Dialectal adherence in the Egyptianlanguage sections of P. Bibliothèque nationale Supplément grec. 574 (PGM IV) -- Bibliography -- Index of Words in Old Coptic Script -- Index of Key Content -- Plates
• Sommario/riassunto: This volume provides the first comprehensive text edition of the Egyptian language sections of P. Bibliothèque Nationale Supplément Grec. 574 (PGM IV) and analysis of their script, language, and the bilingual spells which they are part of. The magical practices preserved in the PDM and PGM have been published for nearly a century, yet it is only recently that research has focused on investigating the complex relationship between the languages, scripts, and religious traditions they exhibit, as well as the question of who composed, copied, and practiced these spells. Focusing on the bilingual divinations, lust spell, and exorcism of PGM IV, written in the Egyptian and Greek languages - and rendered in Old Coptic scripts and the Greek script respectively - this volume analyses their textual content and ritual mechanics, contextualised among the PDM and PGM, and investigates the potential identities of the magical practitioners of late Roman and Late Antique Egypt. Encompassing the disciplines of Egyptology, Coptology, Papyrology, and Late Antique studies, this volume focuses in particular on the themes of magical practice, bilingualism, script, and the social context of magic in Egypt during the 2nd to 4th centuries CE.