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008 100623s2006 enka ob 101 0 eng d
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016 7 013571947|2Uk
016 7 018010810|2Uk
019 228437297|a1027367989|a1058065263|a1065702163|a1086505371
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020 9781615833665|q(electronic book)
020 1615833668|q(electronic book)
020 9781847555373|q(electronic book)
020 1847555373|q(electronic book)
020 |z0854046682|q(hardback)
020 |z9780854046683
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037 |bKnovel Corporation|nhttp://www.knovel.com
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049 RIDW
050 4 QD450|b.W67 2005eb
070 QD450|b.W67 2005
072 7 SCI|x013070|2bisacsh
072 7 PN|2bicssc
072 7 SCI|2eflch
082 04 541.22|222
090 QD450|b.W67 2005eb
111 2 World Congress of Theoretically Oriented Chemists|0https:/
/id.loc.gov/authorities/names/no2003074952|n(7th :|d2005 :
|cCape Town, South Africa)
245 10 Modelling molecular structure and reactivity in biological
systems /|cedited by Kevin J. Naidoo [and others].
264 1 Cambridge :|bRoyal Society of Chemistry,|c[2006]
264 4 |c©2006
300 1 online resource (ix, 293 pages) :|billustrations (some
color).
336 text|btxt|2rdacontent
337 computer|bc|2rdamedia
338 online resource|bcr|2rdacarrier
340 |gpolychrome|2rdacc
347 text file|2rdaft
490 1 Special publication ;|vno. 304
504 Includes bibliographical references and index.
505 0 Part One: Molecular Conformation and Electronic Structure
of Biomolecules; ELECTOWEAK QUANTUM CHEMISTRY AND THE
DYNAMICS OF PARITY VIOLATION IN CHIRAL MOLECULES;
CHARACTERIZATION OF PROTEIN FOLDING/UNFOLDING AT ATOMIC
RESOLUTION; THE ROLE OF ATTRACTIVE FORCES ON THE DEWETTING
OF LARGE HYDROPHOTIC SOLUTES; STRUCTURE AND MECHANISM OF
THE ATPASE VCP/P97: COMPUTATIONAL CHALLENGES FOR STRUCTURE
DETERMINATION AT LOW RESOLUTION; THEORETICAL ANALYSIS OF
MECHANOCHEMICAL COUPLING IN THE BIOMOLECULAR MOTOR MYOSIN;
MOLECULAR DYNAMICS AND NEUTRON DIFFRACTION STUDIES OF THE
STRUCTURING OF WATER BY CARBOHYDRATES AND OTHER SOLUTES;
Part Two: Chemical Reactivity in Biological Surroundings;
FROM PRION PROTEIN TO ANTICANCER DRUGS: QM/MM CAR-
PARRINELLO SIMULATIONS OF BIOLOGICAL SYSTEMS WITH
TRANSITION METAL IONS; SIMULATIONS OF ENZYME REACTION
MECHANISMS IN ACTIVE SITES: ACCOUNTING FOR AN ENVIRONMENT
WHICH IS MUCH MORE THAN A SOLVENT PERTURBATION;
THEORETICAL STUDIES OF PHOTODYNAMIC DRUGS AND
505 0 PHOTOTOXIC REACTIONS; ACID/BASE PROPERTIES OF RADICALS
INVOLVED IN ENZYME-MEDIATED 1, 2-MIGRATION REACTIONS;
DEVELOPMENT OF A HETEROGENEOUS DIELECTRIC GENERALIZED BORN
MODEL FOR THE IMPLICIT MODELING OF MEMBRANE ENVIRONMENTS;
ASSESSMENT AND TUNING OF A POISSON BOLTZMANN PROGRAM THAT
UTILIZES THE SPECIALIZED COMPUTER CHIP MD-GRAPE-2 AND
ANALYSIS OF THE EFFECT OF COUNTER IONS; INTRINSIC ISOTOPE
EFFECTS- THE HOLY GRAAL OF STUDIES OF ENZYME-CATALYZED
REACTIONS; SUICIDE INACTIVATION IN THE COENZYME B12-
DEPENDENT ENZYME DIOL DEHYDRATASE; SIMULATIONS OF
PHOSPORYL TRANSFER REACTONS USING MULTI-SCALE QUANTUM
MODELS; SELECTIVITY AND AFFINITY OF MATRIX
METALLOPROTEINASE INHIBITORS; INVESTIGATIONS OF CATALYTIC
REACTION MECHANISMS OF BIOLOGICAL MACROMOLECULES BY USING
FIRST PRINCIPLES AND COMBINED CLASSICAL MOLECULAR DYNAMICS
METHODS; Part Three: Toward Drug Discovery; CHANGING
PARADIGMS IN DRUG DISCOVERY; A TALE OF TWO STATES:
REACTIVITY OF CYTOCROME P450 ENZYMES; THE ROLE AND
LIMITATIONS OF
505 0 COMPUTATIONAL CHEMISTRY IN DRUG DISCOVERY; IMPROVING
CATALYTIC ANTIBODIES BY MEANS OF COMPUTATIONAL TECHNIQUES;
THE "THEORETICAL" CHEMISTRY OF ALZHEIMER'S DISEASE: THE
RADICAL MODEL; MECHANISTIC MODELING IN DRUG DISCOVERY: MMP
-3 AND THE HERG CHANNEL AS EXAMPLES; Subject Index
520 This product is not available separately, it is only sold
as part of a set. There are 750 products in the set and
these are all sold as one entity.|bComputational and
theoretical tools for understanding biological processes
at the molecular level is an exciting and innovative area
of science. Using these methods to study the structure,
dynamics and reactivity of biomacromolecules in solution,
computational chemistry is becoming an essential tool,
complementing the more traditional methods for structure
and reactivity determination. Modelling Molecular
Structure and Reactivity in Biological Systems covers
three main areas in computational chemistry; structure
(conformational and electronic), reactivity and design.
Initial sections focus on the link between computational
and spectroscopic methods in the investigation of
electronic structure. The use of Free Energy calculations
for the elucidation of reaction mechanisms in enzymatic
systems is also discussed. Subsequent sections focus on
drug design and the use of database methods to determine
ADME (absorption, distribution, metabolism, excretion)
properties. This book provides a complete reference on
state of the art computational chemistry practised on
biological systems. It is ideal for researchers in the
field of computational chemistry interested in its
application to biological systems.
546 English.
588 0 Print version record.
590 eBooks on EBSCOhost|bEBSCO eBook Subscription Academic
Collection - North America
650 0 Chemistry, Physical and theoretical|vCongresses.|0https://
id.loc.gov/authorities/subjects/sh2008100342
650 0 Molecular structure|vCongresses.|0https://id.loc.gov/
authorities/subjects/sh2008107897
650 0 Molecular structure|0https://id.loc.gov/authorities/
subjects/sh85086594|xComputer simulation|0https://
id.loc.gov/authorities/subjects/sh99005300|vCongresses.
|0https://id.loc.gov/authorities/subjects/sh99001533
650 0 Reactivity (Chemistry)|0https://id.loc.gov/authorities/
subjects/sh85111634|vCongresses.|0https://id.loc.gov/
authorities/subjects/sh99001533
650 0 Reactivity (Chemistry)|0https://id.loc.gov/authorities/
subjects/sh85111634|xComputer simulation|0https://
id.loc.gov/authorities/subjects/sh99005300|vCongresses.
|0https://id.loc.gov/authorities/subjects/sh99001533
650 0 Biological systems|vCongresses.|0https://id.loc.gov/
authorities/subjects/sh2009117082
650 7 Chemistry, Physical and theoretical.|2fast|0https://
id.worldcat.org/fast/853521
650 7 Molecular structure.|2fast|0https://id.worldcat.org/fast/
1024846
650 7 Molecular structure|xComputer simulation.|2fast|0https://
id.worldcat.org/fast/1024850
650 7 Reactivity (Chemistry)|2fast|0https://id.worldcat.org/fast
/1090522
650 7 Computer simulation.|2fast|0https://id.worldcat.org/fast/
872518
650 7 Biological systems.|2fast|0https://id.worldcat.org/fast/
832336
653 1 WATOC
655 2 Congress.|0https://id.nlm.nih.gov/mesh/D016423
655 4 Electronic books.
655 7 Conference papers and proceedings.|2fast|0https://
id.worldcat.org/fast/1423772
655 7 Conference papers and proceedings.|2lcgft|0https://
id.loc.gov/authorities/genreForms/gf2014026068
700 1 Naidoo, Kevin J.|0https://id.loc.gov/authorities/names/
nb2006022628
710 2 Royal Society of Chemistry (Great Britain)|0https://
id.loc.gov/authorities/names/n81122723
710 2 World Association of Theoretical and Computational
Chemists.|0https://id.loc.gov/authorities/names/
no2007024104
776 08 |iPrint version:|aWorld Congress of Theoretically Oriented
Chemists (7th : 2005 : Cape Town, South Africa).
|tModelling molecular structure and reactivity in
biological systems.|dCambridge : Royal Society of
Chemistry, ©2006|z9780854046683|w(DLC) 2007360596
|w(OCoLC)73952757
830 0 Special publication (Royal Society of Chemistry (Great
Britain)) ;|0https://id.loc.gov/authorities/names/
n42023070|vno. 304.
856 40 |uhttps://rider.idm.oclc.org/login?url=http://
search.ebscohost.com/login.aspx?direct=true&scope=site&
db=nlebk&AN=496337|zOnline eBook via EBSCO. Access
restricted to current Rider University students, faculty,
and staff.
856 42 |3Instructions for reading/downloading the EBSCO version
of this eBook|uhttp://guides.rider.edu/ebooks/ebsco
901 MARCIVE 20231220
948 |d20200504|cEBSCO|tebscoebooksacademic NEW 5-1-20 1123
|lridw
948 |d20160616|cEBSCO|tebscoebooksacademic|lridw
994 92|bRID
