Combined quantum mechanical and molecular mechanical methods:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Washington, DC
American Chemical Soc.
1998
|
| Schriftenreihe: | American Chemical Society: ACS symposium series
712 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 310 S. graph. Darst. |
| ISBN: | 0841235902 |
Internformat
MARC
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Datensatz im Suchindex
| _version_ | 1804127102873632768 |
|---|---|
| adam_text | ACS SYMPOSIUM SERIES 712 COMBINED QUANTUM MECHANICAL AND MOLECULAR
MECHANICAL METHODS JIALI GAO, EDITOR UNIVERSITY OFNEW YORK AT BUFFALO
MARK A. THOMPSON, EDITOR WRQ, INC. AMERICAN CHEMICAL SOCIETY,
WASHINGTON, DC CONTENTS PREFACE IX MODEL DEVELOPMENT 1. QUANTUM
MECHANICAL-MOLECULAR MECHANICAL COUPLED POTENTIALS 2 KENNETH M. MERZ,
JR. 2. QUANTUM MECHANICAL-MOLECULAR MECHANICAL APPROACHES FOR STUDYING
CHEMICAL REACTIONS IN PROTEINS AND SOLUTION 16 JOERG BENTZIEN, JAN
FLORIAN, TIMOTHY M. GLENNON, AND ARIEH WARSHEL 3. THE GEOMETRY OF WATER
IN LIQUID WATER FROM HYBRID AB INITIO- MONTE CARLO AND DENSITY
FUNCTIONAL-MOLECULAR DYNAMICS SIMULATIONS 35 CRISTOBAL ALHAMBRA,
KYOUNGRIM BYUN, AND JIALI GAO 4. ON THE TREATMENT OF LINK ATOMS IN
HYBRID METHODS 50 IRIS ANTES AND WALTER THIEL 5 A METHOD OF HYBRID
QUANTUM-CLASSICAL CAICULATIONS FOR LARGE
ORGANOMETALLIC-METALLOBIOCHEMICAL SYSTEMS: APPLICATIONS TO IRON
PICKET-FENCE PORPHYRIN AND VITAMIN B 12 66 ISAAC B. BERSUKER, MAX K.
LEONG, JAMES E. BOGGS, AND ROBERT S. PEARLMAN 6. A METHODOLOGY FOR
QUANTUM MOLECULAR MODELING OF STRUCTURE AND REACTIVITY AT SOLID-LIQUID
INTERFACES 92 EUGENE V. STEFANOVICH AND THANH N. TRUONG AB INITIO
DYNAMICS 7. DUAL-LEVEL METHODS FOR ELECTRONIC STRUCTURE CAICULATIONS OF
POTENTIAL ENERGY FUNCTIONS THAT USE QUANTUM MECHANICS AS THE LOWER LEVEL
106 JOSE C. CORCHADO AND DONALD G. TRUHLAR 8. A COMBINED CAR-PARRINELLO
QUANTUM MECHANICAL-MOLECULAR MECHANICAL IMPLEMENTATION FOR AB INITIO
MOLECULAR DYNAMICS SIMULATIONS OF EXTENDED SYSTEMS 128 TOM K. WOO, PETER
M. MARGL, LIQUN DENG, AND TOM ZIEGLER V 9. THE MOLECULAR MECHANICS
VALENCE BOND METHOD: ELECTRONIC STRUCTURE AND SEMICLASSICAL DYNAMICS:
APPLICATIONS TO PROBLEMS IN PHOTOCHEMISTRY 148 MICHAEL J. BEARPARK,
BARRY R. SMITH, FERNANDO BERNARDI, MASSIMO OLIVUCCI, AND MICHAEL A. ROBB
10. DENSITY FUNCTIONAL THEORY AB INITIO MOLECULAR DYNAMICS AND COMBINED
DENSITY FUNCTIONAL THEORY AND MOLECULAR DYNAMICS SIMULATIONS 159
DONGQING WEI AND DENNIS R. SALAHUB SOLVATION 11. GENERALIZED MOLECULAR
MECHANICS INCLUDING QUANTUM ELECTRONIC STRUCTURE VARIATION OF POLAR
SOLVENTS: AN OVERVIEW 172 HYUNG J. KIM, BADRY D. BURSULAYA, JONGGU JEON,
AND DOMINIC A. ZICHI 12. RISM-SCF STUDY OF SOLVENT EFFECT ON ELECTRONIC
STRUCTURE AND CHEMICAL REACTION IN SOLUTION: TEMPERATURE DEPENDENCE OF
P/FW 188 FUMIO HIRATA, HIROFUMI SATO, SEIICHIRO TEN-NO, AND SHIGEKI KATO
13. UNIVERSAL SOLVATION MODELS 201 GREGORY D. HAWKINS, TIANHAI ZHU,
JIABO LI, CANDEE C. CHAMBERS, DAVID J. GIESEN, DANIEL A. LIOTARD,
CHRISTOPHER J. CRAMER, AND DONALD G. TRUHLAR 14. QUANTUM
MECHANICAL-MOLECULAR MECHANICAL CALCULATIONS OF (HYPER-)POLARIZABILITIES
WITH THE DIRECT REACTION FIELD APPROACH 220 PIET TH. VAN DUIJNEN, MARCEL
SWART, AND FERDINAND GROZEMA BIOCHEMICAL APPLICATIONS 15. THE LOCAL
SELF-CONSISTENT FIELD PRINCIPLES AND APPLICATIONS TO COMBINED QUANTUM
MECHANICAL-MOLECULAR MECHANICAL COMPUTATIONS ON BIOMACROMOLECULAR
SYSTEMS 234 XAVIER ASSFELD, NICOLAS FERRE, AND JEAN-LOUIS RIVAIL 16.
INVESTIGATING ENZYME REACTION MECHANISMS WITH QUANTUM
MECHANICAL-MOLECULAR MECHANICAL PLUS MOLECULAR DYNAMICS CALCULATIONS 250
PETER L. CUMMINS AND JILL E. GREADY 17. AB INITIO AND HYBRID MOLECULAR
DYNAMICS SIMULATIONS OF THE ACTIVE SITE OF HUMAN CARBONIC ANHYDRASE II:
A TEST CASE STUDY 264 URSULA ROETHLISBERGER VI 18. APPLICATION OF
LINEAR-SCALING ELECTRONIC STRUCTURE METHODS TO THE STUDY OF POLARIZATION
OF PROTEINS AND DNA IN SOLUTION 275 DARRIN M. YORK 19. EXCITING GREEN
FLOURESCENT PROTEIN 288 VOLKHARD HELMS, ERIK F. Y. HOM, T. P. STRAATSMA,
J. ANDREW MCCAMMON, AND PETER LANGHOFF INDEXES AUTHOR INDEX 297 SUBJECT
INDEX 298
|
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| illustrated | Illustrated |
| indexdate | 2024-07-09T18:28:01Z |
| institution | BVB |
| isbn | 0841235902 |
| language | English |
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| physical | X, 310 S. graph. Darst. |
| publishDate | 1998 |
| publishDateSearch | 1998 |
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| publisher | American Chemical Soc. |
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| series | American Chemical Society: ACS symposium series |
| series2 | American Chemical Society: ACS symposium series |
| spelling | Combined quantum mechanical and molecular mechanical methods Jiali Gao, ed. ... Washington, DC American Chemical Soc. 1998 X, 310 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier American Chemical Society: ACS symposium series 712 Chimie quantique - Congrès Chimie quantique ram Réactions chimiques - Modèles mathématiques ram Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1997 Las Vegas Nev. gnd-content Quantenchemie (DE-588)4047979-1 s DE-604 Gao, Jiali Sonstige oth American Chemical Society: ACS symposium series 712 (DE-604)BV000003091 712 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008457832&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Combined quantum mechanical and molecular mechanical methods American Chemical Society: ACS symposium series Chimie quantique - Congrès Chimie quantique ram Réactions chimiques - Modèles mathématiques ram Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)1071861417 |
| title | Combined quantum mechanical and molecular mechanical methods |
| title_auth | Combined quantum mechanical and molecular mechanical methods |
| title_exact_search | Combined quantum mechanical and molecular mechanical methods |
| title_full | Combined quantum mechanical and molecular mechanical methods Jiali Gao, ed. ... |
| title_fullStr | Combined quantum mechanical and molecular mechanical methods Jiali Gao, ed. ... |
| title_full_unstemmed | Combined quantum mechanical and molecular mechanical methods Jiali Gao, ed. ... |
| title_short | Combined quantum mechanical and molecular mechanical methods |
| title_sort | combined quantum mechanical and molecular mechanical methods |
| topic | Chimie quantique - Congrès Chimie quantique ram Réactions chimiques - Modèles mathématiques ram Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Chimie quantique - Congrès Chimie quantique Réactions chimiques - Modèles mathématiques Quantum chemistry Congresses Quantenchemie Konferenzschrift 1997 Las Vegas Nev. |
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