Annual reports in computational chemistry. v. 10 /

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and indu...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Wheeler, Ralph A. (Editor )
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam : Elsevier, 2014.
Temas:
Chemistry > Data processing.
Chemistry > Computer simulation.
Cheminformatics
Chimio-informatique.
Chimie > Simulation par ordinateur.
SCIENCE > Chemistry > Clinical.
Chemistry > Computer simulation
Chemistry > Data processing
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front Cover; Annual Reports in Computational Chemistry; Copyright; Contents; Contributors; Preface; Section A: Quantum Chemistry; Chapter One: Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers; 1. Introduction; 2. Concepts; 2.1. Numerical Basis; 2.2. Operators; 2.3. High-Level Composition; 3. Quantum Chemistry; 4. Current Development; 4.1. Boosting Performance for Distributed Computing; 4.2. Norm-Conserving Pseudopotentials and Linear-Scaling Approaches; 4.3. Perturbed Wavefunctions, Linear Response, and Time-Dependent Excitons; 5. Summary; Acknowledgments.
  • 2.3. Formulation in Fourier Space2.4. Fourier Space Implementation; 3. Application: Composition Fluctuations; 3.1. Deriving the General Model; 3.2. Results; 3.3. Phase Diagram; 3.3.1. Numeric Calculation; 4. Application: Hybrid Models; 4.1. General Elastic Model; 4.2. Hybrid Membrane-Particle Model; 5. Discussion and Outlook; Acknowledgments; References; Chapter Four: A Microscopic View of the Mechanisms of Active Transport Across the Cellular Membrane; 1. Membrane Transport: A Universal Process in All Living Cells; 2. Overview of Methodology; 2.1. Molecular Dynamics.
  • 2.2. System Preparation for Membrane Protein Simulation2.3. Nonequilibrium Simulations; 3. Dynamical Description of Substrate-Binding Mechanism and Pathway; 3.1. Spontaneous Substrate Binding in an Antiporter; 3.2. Substrate Unbinding Pathway in a Na+/Sugar Symporter; 3.3. MD-Based Homology Modeling of a Ligand-Bound Active Site; 4. Local Conformational Changes in Alternating-Access Mechanism; 4.1. Gating Mechanism Controlling Substrate Accessibility in a Neurotransmitter Transporter; 4.2. Substrate-Induced Structural Changes in an Antiporter.
  • 5. Global Structural Transitions of Membrane Transporters5.1. Structural Flexibility of ABC Exporters; 5.2. Outward- to Inward-Facing State Transition in a Bacterial ABC Transporter; 6. Formation of Transient Water-Conducting States in Membrane Transporters; 7. Mechanistic Role for Water-Mediated H+ Pathways; 8. Concluding Remarks; Acknowledgments; References; Chapter Five: Monte Carlo Simulation of Electrolyte Solutions in Biology: In and Out of Equilibrium; 1. Introduction; 2. Statistical Mechanical Background; 3. Molecular Models; 4. Simulation Methods; 4.1. Molecular Dynamics.

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