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1. |
Record Nr. |
UNINA9910254605603321 |
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Titolo |
Multiscale Paradigms in Integrated Computational Materials Science and Engineering : Materials Theory, Modeling, and Simulation for Predictive Design / / edited by Pierre Deymier, Keith Runge, Krishna Muralidharan |
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Pubbl/distr/stampa |
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Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 |
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ISBN |
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Edizione |
[1st ed. 2016.] |
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Descrizione fisica |
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1 online resource (305 p.) |
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Collana |
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Springer Series in Materials Science, , 0933-033X ; ; 226 |
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Disciplina |
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Soggetti |
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Physics |
Optical materials |
Electronics - Materials |
Solid state physics |
Applied mathematics |
Engineering mathematics |
Nanotechnology |
Numerical and Computational Physics, Simulation |
Optical and Electronic Materials |
Solid State Physics |
Mathematical and Computational Engineering |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references at the end of each chapters and index. |
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Nota di contenuto |
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Orbital-free Density Functional Theory (OFDFT) -- Path Integral Molecular Dynamics (PIMD) -- Interatomic Potentials Including Chemistry -- Consistent Embedding -- Nano- and Meso-Scale Materials Phenomena -- Phase Field Methods -- Multiscale Spatial and Temporal Data Fusion and Fission in Materials -- Multiscaling and Materials Imaging -- Peridynamics -- Conclusions and Industrial Perspectives. |
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Sommario/riassunto |
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This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving |
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present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems. |
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2. |
Record Nr. |
UNINA9910300553803321 |
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Autore |
Koshlan Tatiana |
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Titolo |
Mathematical Modeling of Protein Complexes / / by Tatiana Koshlan, Kirill Kulikov |
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Pubbl/distr/stampa |
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Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 |
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ISBN |
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Edizione |
[1st ed. 2018.] |
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Descrizione fisica |
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1 online resource (378 pages) |
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Collana |
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Biological and Medical Physics, Biomedical Engineering, , 1618-7210 |
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Disciplina |
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Soggetti |
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Biophysics |
Proteins |
Physics |
Biomathematics |
Biomedical engineering |
Biological and Medical Physics, Biophysics |
Protein Structure |
Numerical and Computational Physics, Simulation |
Mathematical and Computational Biology |
Biomedical Engineering and Bioengineering |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Nota di contenuto |
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Introduction -- Physical methods for studying proteins -- Physical properties of amino acids and proteins -- Selection of a biological objects -- Mathematical simulation of complex formation of protein |
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molecules allowing for their domain structure -- Mathematical modeling of histone dimers formation in vitro with solutions of different ionic strength in the presence of monovalent salts -- Mathematical modeling of the temperature effect on binding of monomeric proteins in aqueous solutions by example on histones H2A, H2B, H3 and H4 -- Mathematical modeling of the temperature effect on binding of different sites of protein BCL-XL in aqueous solutions -- Mathematical modeling of the phosphorylation effect on the nature formation of biological complexes P53-MDM2 and P53-P300. |
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Sommario/riassunto |
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This book is devoted to the physical and mathematical modeling of the formation of complexes of protein molecules. The models developed show remarkable sensitivity to the amino acid sequences of proteins, which facilitates experimental studies and allows one to reduce the associated costs by reducing the number of measurements required according to the developed criteria. These models make it possible to reach a conclusion about the interactions between different amino acid chains and to identify more stable sites on proteins. The models also take the phosphorylation of amino acid residues into account. At the end of the book, the authors present possible directions of application of their physical and mathematical models in clinical medicine. |
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