| Preface |
| Model Development |
| Quantum Mechanical-Molecular Mechanical Coupled Potentials / Kenneth M. Merz, Jr.1.： |
| Quantum Mechanical-Molecular Mechanical Approaches for Studying Chemical Reactions in Proteins and Solution / Jorg Bentzien ; Jan Florian ; Timothy M. Glennon ; Arieh Warshel2.： |
| The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulations / Cristobal Alhambra ; Kyoungrim Byun ; Jiali Gao3.： |
| On the Treatment of Link Atoms in Hybrid Methods / Iris Antes ; Walter Thiel4.： |
| A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems: Applications to Iron Picket-Fence Porphyrin and Vitamin B[subscript 12] / Isaac B. Bersuker ; Max K. Leong ; James E. Boggs ; Robert S. Pearlman5： |
| A Methodology for Quantum Molecular Modeling of Structure and Reactivity at Solid-Liquid Interfaces / Eugene V. Stefanovich ; Thanh N. Truong6.： |
| Ab Initio Dynamics |
| Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level / Jose C. Corchado ; Donald G. Truhlar7.： |
| A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems / Tom K. Woo ; Peter M. Margl ; Liqun Deng ; Tom Ziegler8.： |
| The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry / Michael J. Bearpark ; Barry R. Smith ; Fernando Bernardi ; Massimo Olivucci ; Michael A. Robb9.： |
| Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations / Dongqing Wei ; Dennis R. Salahub10.： |
| Solvation |
| Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overview / Hyung J. Kim ; Badry D. Bursulaya ; Jonggu Jeon ; Dominic A. Zichi11.： |
| RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw / Fumio Hirata ; Hirofumi Sato ; Seiichiro Ten-no ; Shigeki Kato12.： |
| Universal Solvation Models / Gregory D. Hawkins ; Tianhai Zhu ; Jiabo Li ; Candee C. Chambers ; David J. Giesen ; Daniel A. Liotard ; Christopher J. Cramer13.： |
| Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-) Polarizabilities with the Direct Reaction Field Approach / Piet Th. van Duijnen ; Marcel Swart ; Ferdinand Grozema14.： |
| Biochemical Applications |
| The Local Self-Consistent Field Principles and Applications to Combined Quantum Mechanical-Molecular Mechanical Computations on Biomacromolecular Systems / Xavier Assfeld ; Nicolas Ferre ; Jean-Louis Rivail15.： |
| Investigating Enzyme Reaction Mechanisms with Quantum Mechanical-Molecular Mechanical Plus Molecular Dynamics Calculations / Peter L. Cummins ; Jill E. Gready16.： |
| Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study / Ursula Rothlisberger17.： |
| Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution / Darrin M. York18.： |
| Exciting Green Flourescent Protein / Volkhard Helms ; Erik F. Y. Hom ; T. P. Straatsma ; J. Andrew McCammon ; Peter Langhoff19.： |
| Indexes |
| Author Index |
| Subject Index |
| Preface |
| Model Development |
| Quantum Mechanical-Molecular Mechanical Coupled Potentials / Kenneth M. Merz, Jr.1.： |
図書
雑誌
