Combined Quantum Mechanical and Molecular Mechanical Methods

✍ Scribed by Jiali Gao and Mark A. Thompson (Eds.)

• Publisher: American Chemical Society
• Year: 1998
• Tongue: English
• Leaves: 310
• Series: ACS Symposium Series 712
• Category: Library

✦ Synopsis

Content: Quantum mechanical-molecular mechanical coupled potentials / Kenneth M. Merz, Jr. --
Quantum mechanical-molecular mechanical approaches for studying chemical reactions in proteins and solution / Jörg Bentzien, Jan Florián, Timothy M. Glennon, and Arieh Warshel --
The geometry of water in liquid water from hybrid ab initio-Monte Carlo and density functional-molecular dynamics simulations / Cristobal Alhambra, Kyoungrim Byun, and Jiali Gao --
On the treatment of link atoms in hybrid methods / Iris Antes and Walter Thiel --
A method of hybrid quantum-classical calculations for large organometallic-metallobiochemical systems : applications to iron picket-fence porphyrin and vitamin B12 / Isaac B. Bersuker, Max K. Leong, James E. Boggs, and Robert S. Pearlman --
A methodology for quantum molecular modeling of structure and reactivity at solid-liquid interfaces / Eugene V. Stefanovich and Thanh N. Truong --
Dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level / José C. Corchado and Donald G. Truhlar --
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, and Tom Ziegler --
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, and Michael A. Robb --
Density functional theory ab initio molecular dynamics and combined density functional theory and molecular dynamics simulations / Dongqing Wei and Dennis R. Salahub --
Generalized molecular mechanics including quantum electronic structure variation of polar solvents : an overview / Hyung J. Kim, Badry D. Bursulaya, Jonggu Jeon, and Dominic A. Zichi --
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, and Shigeki Kato --
Universal solvation models / Gregory D. Hawkins, Tianhai Zhu, Jiabo Li, Candee C. Chambers, David J. Giesen, Daniel A. Liotard, Christopher J. Cramer, and Donald G. Truhlar --
Quantum mechanical-molecular mechanical calculations of (hyper- )polarizabilities with the direct reaction field approach / Piet Th. van Duijnen, Marcel Swart, and Ferdinand Grozema --
The local self-consistent field principles and applications to combined quantum mechanical-molecular mechanical computations on biomacromolecular systems / Xavier Assfeld, Nicolas Ferré, and Jean-Louis Rivail --
Investigating enzyme reaction mechanisms with quantum mechanical-molecular mechanical plus molecular dynamics calculations / Peter L. Cummins and Jill E. Gready --
Ab initio and hybrid molecular dynamics simulations of the active site of human carbonic anhydrase II : a test case study / Ursula Röthlisberger --
Application of linear-scaling electronic structure methods to the study of polarization of proteins and DNA in solution / Darrin M. York --
Exciting green fluorescent protein / Volkhard Helms, Erik F.Y. Hom, T.P. Straatsma, J. Andrew McCammon, and Peter Langhoff.