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## Details

Genre/Form: | Kongress Conference papers and proceedings Congresses |
---|---|

Additional Physical Format: | Online version: Combined quantum mechanical and molecular mechanical methods. Washington, DC : American Chemical Society, ©1998 (OCoLC)624611389 |

Material Type: | Conference publication, Internet resource |

Document Type: | Book, Internet Resource |

All Authors / Contributors: |
Jiali Gao; Mark A Thompson; American Chemical Society. Division of Computers in Chemistry.; American Chemical Society. Meeting |

ISBN: | 0841235902 9780841235908 |

OCLC Number: | 39498737 |

Notes: | "Developed from a symposium sponsored by the Division of Computers in Chemistry at the 214th National Meeting of the American Chemical Society, Las Vegas, Nevada, September 7-11, 1997"--Preface. |

Description: | x, 310 pages : illustrations ; 24 cm. |

Contents: | 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. |

Series Title: | ACS symposium series, 712. |

Responsibility: | Jiali Gao, editor, Mark A. Thompson, editor. |

More information: |

## Reviews

*Editorial reviews*

Publisher Synopsis

"The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced."--SciTech Book News "The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced."--SciTech Book News "The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced."--SciTech Book News "The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced."--SciTech Book News "The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and theremainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantumelectronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced."--SciTech BookNews Read more...

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