Pubbl/distr/stampa	Weinheim, : Wiley-VCH Verlag GmbH & Co., 2010
Descrizione fisica	1 online resource (980 p.)
Disciplina	572
Altri autori (Persone)	MattaCherif F
Soggetto topico	Quantum biochemistry Biochemistry
ISBN	9786612462917 9781282462915 1282462911 9783527629213 3527629211 9783527629220 352762922X
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Quantum Biochemistry; Acknowledgment; Congratulations to Professor Ada Yonath for Winning the 2009 Nobel Prize in Chemistry; Introductory Reflections on Quantum Biochemistry: From Context to Contents; Contents; List of Contributors; Part One Novel Theoretical, Computational, and Experimental Methods and Techniques; 1 Quantum Kernels and Quantum Crystallography: Applications in Biochemistry; 1.1 Introduction; 1.2 Origins of Quantum Crystallography (QCr); 1.2.1 General Problem of N-Representability; 1.2.2 Single Determinant N-Representability; 1.2.3 Example Applications of Clinton.s Equations 1.2.3.1 Beryllium1.2.3.2 Maleic Anhydride; 1.3 Beginnings of Quantum Kernels; 1.3.1 Computational Difficulty of Large Molecules; 1.3.2 Quantum Kernel Formalism; 1.3.3 Kernel Matrices: Example and Results; 1.3.4 Applications of the Idea of Kernels; 1.3.4.1 Hydrated Hexapeptide Molecule; 1.3.4.2 Hydrated Leu1-Zervamicin; 1.4 Kernel Density Matrices Led to Kernel Energies; 1.4.1 KEM Applied to Peptides; 1.4.2 Quantum Models within KEM; 1.4.2.1 Calculations and Results Using Different Basis Functions for the ADPGV7b Molecule 1.4.2.2 Calculations and Results Using Different Quantum Methods for the Zaib4 Molecule1.4.2.3 Comments Regarding KEM; 1.4.3 KEM Applied to Insulin; 1.4.3.1 KEM Calculation Results; 1.4.3.2 Comments Regarding the Insulin Calculations; 1.4.4 KEM Applied to DNA; 1.4.4.1 KEM Calculation Results; 1.4.4.2 Comments Regarding the DNA Calculations; 1.4.5 KEM Applied to tRNA; 1.4.6 KEM Applied to Rational Design of Drugs; 1.4.6.1 Importance of the Interaction Energy for Rational Drug Design 1.4.6.2 Sample Calculation: Antibiotic Drug in Complex (1O9M) with a Model Aminoacyl Site of the 30s Ribosomal Subunit1.4.6.3 Comments Regarding the Drug-Target Interaction Calculations; 1.4.7 KEM Applied to Collagen; 1.4.7.1 Interaction Energies; 1.4.7.2 Collagen 1A89; 1.4.7.3 Comments Regarding the Collagen Calculations; 1.4.8 KEM Fourth-Order Calculation of Accuracy; 1.4.8.1 Molecular Energy as a Sum over Kernel Energies; 1.4.8.2 Application to Leu1-zervamicin of the Fourth-Order Approximation of KEM; 1.4.9 KEM Applied to Vesicular Stomatitis Virus Nucleoprotein, 33 000 Atom Molecule 1.4.9.1 Vesicular Stomatitis Virus Nucleoprotein (2QVJ) Molecule1.4.9.2 Hydrogen Bond Calculations; 1.4.9.3 Comments regarding the 2QVJ Calculations; 1.5 Summary and Conclusions; References; 2 Getting the Most out of ONIOM: Guidelines and Pitfalls; 2.1 Introduction; 2.2 QM/MM; 2.3 ONIOM; 2.4 Guidelines for the Application of ONIOM; 2.4.1 Summary; 2.5 The Cancellation Problem; 2.6 Use of Point Charges; 2.7 Conclusions; References; 3 Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations 3.1 Introduction
Record Nr.	UNINA-9911019309903321

Pubbl/distr/stampa	Weinheim, : Wiley-VCH
Descrizione fisica	1 online resource (569 p.)
Disciplina	530.12
Altri autori (Persone)	MattaCherif F BoydRussell J
Soggetto topico	Quantum theory Atomic structure Molecular structure Solid state physics
ISBN	9786610921614 9781280921612 1280921617 9783527610709 3527610707 9783527610693 3527610693
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	The Quantum Theory of Atoms in Molecules; Foreword; Contents; Preface; List of Abbreviations Appearing in this Volume; List of Contributors; 1 An Introduction to the Quantum Theory of Atoms in Molecules; 1.1 Introduction; 1.2 The Topology of the Electron Density; 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules; 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs; 1.5 The Atomic Partitioning of Molecular Properties; 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule; 1.7 Bond Properties 1.7.1 The Electron Density at the BCP (ρ(b))1.7.2 The Bonded Radius of an Atom (r(b)), and the Bond Path Length; 1.7.3 The Laplacian of the Electron Density at the BCP ((2)(ρb)); 1.7.4 The Bond Ellipticity (ε); 1.7.5 Energy Densities at the BCP; 1.7.6 Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order; 1.8 Atomic Properties; 1.8.1 Atomic Electron Population [N(Ω)] and Charge [q(Ω)]; 1.8.2 Atomic Volume [Vol.(Ω)]; 1.8.3 Kinetic Energy [T(Ω)]; 1.8.4 Laplacian [L(Ω)]; 1.8.5 Total Atomic Energy [E(e)(Ω)]; 1.8.6 Atomic Dipolar Polarization [μ(Ω)] 1.8.7 Atomic Quadrupolar Polarization [Q(Ω)]1.9 ""Practical"" Uses and Utility of QTAIM Bond and Atomic Properties; 1.9.1 The Use of QTAIM Bond Critical Point Properties; 1.9.2 The Use of QTAIM Atomic Properties; 1.10 Steps of a Typical QTAIM Calculation; References; Part I Advances in Theory; 2 The Lagrangian Approach to Chemistry; 2.1 Introduction; 2.1.1 From Observation, to Physics, to QTAIM; 2.2 The Lagrangian Approach; 2.2.1 What is The Lagrangian Approach and What Does it Do?; 2.2.2 The Lagrangian and the Action Principle - A Return to the Beginnings; 2.2.3 Minimization of the Action 2.2.4 Steps in Minimizing the Action2.3 The Action Principle in Quantum Mechanics; 2.3.1 Schrödinger's Appeal to the Action; 2.3.2 Schrödinger's Minimization; 2.3.2.1 Two Ways of Expressing the Kinetic Energy; 2.3.3 Obtaining an Atom from Schrödinger's Variation; 2.3.3.1 The Role of Laplacian in the Definition of an Atom; 2.3.4 Getting Chemistry from δG(ψ,ψ; Ω); 2.4 From Schrödinger to Schwinger; 2.4.1 From Dirac to Feynman and Schwinger; 2.4.2 From Schwinger to an Atom in a Molecule; 2.5 Molecular Structure and Structural Stability; 2.5.1 Definition of Molecular Structure 2.5.2 Prediction of Structural Stability2.6 Reflections and the Future; 2.6.1 Reflections; 2.6.2 The Future; References and Notes; 3 Atomic Response Properties; 3.1 Introduction; 3.2 Apparent Origin-dependence of Some Atomic Response Properties; 3.3 Bond Contributions to ""Null"" Molecular Properties; 3.4 Bond Contributions to Atomic Charges in Neutral Molecules; 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules; 3.6 Atomic Contributions to Electric Polarizabilities; 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities 3.8 Atomic Nuclear Virial Energies
Record Nr.	UNINA-9911019169203321