skip to content
Combined quantum mechanical and molecular mechanical methods Preview this item
ClosePreview this item
Checking...

Combined quantum mechanical and molecular mechanical methods

Author: Jiali Gao; Mark A Thompson; American Chemical Society. Division of Computers in Chemistry.; American Chemical Society. Meeting
Publisher: Washington, DC : American Chemical Society, ©1998.
Series: ACS symposium series, 712.
Edition/Format:   Print book : Conference publication : EnglishView all editions and formats
Database:WorldCat
Summary:

Providing an in-depth survey of the methods and their applications in chemistry and biochemistry, this book deals with quantum mechanical calculations of chemical processes in solution and in enzymes.  Read more...

Rating:

(not yet rated) 0 with reviews - Be the first.

Subjects
More like this

 

Find a copy online

Links to this item

Find a copy in the library

&AllPage.SpinnerRetrieving; Finding libraries that hold this item...

Details

Genre/Form: Conference papers and proceedings
Kongress
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 Read more...

 
User-contributed reviews
Retrieving GoodReads reviews...
Retrieving DOGObooks reviews...

Tags

Be the first.
Confirm this request

You may have already requested this item. Please select Ok if you would like to proceed with this request anyway.

Linked Data


Primary Entity

<http://www.worldcat.org/oclc/39498737> # Combined quantum mechanical and molecular mechanical methods
    a schema:CreativeWork, schema:Book ;
   library:oclcnum "39498737" ;
   library:placeOfPublication <http://id.loc.gov/vocabulary/countries/dcu> ;
   library:placeOfPublication <http://experiment.worldcat.org/entity/work/data/350407916#Place/washington_dc> ; # Washington, DC
   schema:about <http://dewey.info/class/541.28/e21/> ;
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/quantum_chemistry> ; # Quantum chemistry
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/chimie_quantique_congres> ; # Chimie quantique - Congrès
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/reactions_chimiques_modeles_mathematiques> ; # Réactions chimiques--Modèles mathématiques
   schema:about <http://id.worldcat.org/fast/1085086> ; # Quantum chemistry
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/kongress> ; # Kongress
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/quantenchemie> ; # Quantenchemie
   schema:about <http://experiment.worldcat.org/entity/work/data/350407916#Topic/chimie_quantique> ; # Chimie quantique
   schema:bookFormat bgn:PrintBook ;
   schema:contributor <http://viaf.org/viaf/141762362> ; # American Chemical Society. Division of Computers in Chemistry.
   schema:contributor <http://experiment.worldcat.org/entity/work/data/350407916#Person/thompson_mark_a_1957> ; # Mark A. Thompson
   schema:contributor <http://viaf.org/viaf/143088599> ; # American Chemical Society. Meeting
   schema:contributor <http://experiment.worldcat.org/entity/work/data/350407916#Person/gao_jiali_1962> ; # Jiali Gao
   schema:copyrightYear "1998" ;
   schema:datePublished "1998" ;
   schema:description "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."@en ;
   schema:exampleOfWork <http://worldcat.org/entity/work/id/350407916> ;
   schema:genre "Conference publication"@en ;
   schema:genre "Kongress"@en ;
   schema:genre "Conference papers and proceedings"@en ;
   schema:inLanguage "en" ;
   schema:isPartOf <http://worldcat.org/issn/0097-6156> ; # ACS symposium series,
   schema:isPartOf <http://experiment.worldcat.org/entity/work/data/350407916#Series/acs_symposium_series> ; # ACS symposium series ;
   schema:isSimilarTo <http://www.worldcat.org/oclc/624611389> ;
   schema:name "Combined quantum mechanical and molecular mechanical methods"@en ;
   schema:productID "39498737" ;
   schema:publication <http://www.worldcat.org/title/-/oclc/39498737#PublicationEvent/washington_dc_american_chemical_society_1998> ;
   schema:publisher <http://experiment.worldcat.org/entity/work/data/350407916#Agent/american_chemical_society> ; # American Chemical Society
   schema:url <http://catdir.loc.gov/catdir/enhancements/fy0602/98034174-t.html> ;
   schema:workExample <http://worldcat.org/isbn/9780841235908> ;
   wdrs:describedby <http://www.worldcat.org/title/-/oclc/39498737> ;
    .


Related Entities

<http://experiment.worldcat.org/entity/work/data/350407916#Agent/american_chemical_society> # American Chemical Society
    a bgn:Agent ;
   schema:name "American Chemical Society" ;
    .

<http://experiment.worldcat.org/entity/work/data/350407916#Person/thompson_mark_a_1957> # Mark A. Thompson
    a schema:Person ;
   schema:birthDate "1957" ;
   schema:familyName "Thompson" ;
   schema:givenName "Mark A." ;
   schema:name "Mark A. Thompson" ;
    .

<http://experiment.worldcat.org/entity/work/data/350407916#Series/acs_symposium_series> # ACS symposium series ;
    a bgn:PublicationSeries ;
   schema:hasPart <http://www.worldcat.org/oclc/39498737> ; # Combined quantum mechanical and molecular mechanical methods
   schema:name "ACS symposium series ;" ;
    .

<http://experiment.worldcat.org/entity/work/data/350407916#Topic/chimie_quantique_congres> # Chimie quantique - Congrès
    a schema:Intangible ;
   schema:name "Chimie quantique - Congrès"@en ;
   schema:name "Chimie quantique--Congrès"@fr ;
    .

<http://experiment.worldcat.org/entity/work/data/350407916#Topic/reactions_chimiques_modeles_mathematiques> # Réactions chimiques--Modèles mathématiques
    a schema:Intangible ;
   schema:name "Réactions chimiques--Modèles mathématiques"@en ;
    .

<http://id.worldcat.org/fast/1085086> # Quantum chemistry
    a schema:Intangible ;
   schema:name "Quantum chemistry"@en ;
    .

<http://viaf.org/viaf/141762362> # American Chemical Society. Division of Computers in Chemistry.
    a schema:Organization ;
   schema:name "American Chemical Society. Division of Computers in Chemistry." ;
    .

<http://viaf.org/viaf/143088599> # American Chemical Society. Meeting
    a schema:Organization ;
   schema:name "American Chemical Society. Meeting" ;
    .

<http://worldcat.org/isbn/9780841235908>
    a schema:ProductModel ;
   schema:isbn "0841235902" ;
   schema:isbn "9780841235908" ;
    .

<http://worldcat.org/issn/0097-6156> # ACS symposium series,
    a bgn:PublicationSeries ;
   schema:hasPart <http://www.worldcat.org/oclc/39498737> ; # Combined quantum mechanical and molecular mechanical methods
   schema:issn "0097-6156" ;
   schema:name "ACS symposium series," ;
    .

<http://www.worldcat.org/oclc/624611389>
    a schema:CreativeWork ;
   rdfs:label "Combined quantum mechanical and molecular mechanical methods." ;
   schema:description "Online version:" ;
   schema:isSimilarTo <http://www.worldcat.org/oclc/39498737> ; # Combined quantum mechanical and molecular mechanical methods
    .


Content-negotiable representations

Close Window

Please sign in to WorldCat 

Don't have an account? You can easily create a free account.