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Molecular dynamics of crystals

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TitleInfo
Title
Molecular dynamics of crystals
Name (type = personal)
NamePart (type = family)
Janowski
NamePart (type = given)
Paul A.
NamePart (type = date)
1977-
DisplayForm
Paul A. Janowski
Role
RoleTerm (authority = RULIB)
author
Name (type = personal)
NamePart (type = family)
Case
NamePart (type = given)
David
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David Case
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
chair
Name (type = personal)
NamePart (type = family)
York
NamePart (type = given)
Darrin
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Darrin York
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
co-chair
Name (type = personal)
NamePart (type = family)
Khare
NamePart (type = given)
Sagar
DisplayForm
Sagar Khare
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Marcotrigiano
NamePart (type = given)
Joseph
DisplayForm
Joseph Marcotrigiano
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
outside member
Name (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (type = corporate)
NamePart
Graduate School - New Brunswick
Role
RoleTerm (authority = RULIB)
school
TypeOfResource
Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (encoding = w3cdtf); (qualifier = exact)
2015
DateOther (qualifier = exact); (type = degree)
2015-10
CopyrightDate (encoding = w3cdtf); (qualifier = exact)
2015
Place
PlaceTerm (type = code)
xx
Language
LanguageTerm (authority = ISO639-2b); (type = code)
eng
Abstract (type = abstract)
We present a broad effort at the development of crystal simulation methodology and its application to benefit both macromolecular crystallography and molecular dynamics methods. Crystallography is the current method of choice for structural determination of biomolecules, but it is hampered by the inherently time and space-averaged nature of the experiment as well as methodological limitations that do not sufficiently account for the heterogeneous and dynamic nature of crystals. Molecular dynamics has proven itself as a method capable of probing the physics and chemistry of biomolecules on an atomic scale, but requires continued development of the underlying force field parameters to more accurately reproduce observables. Our effort has focused on developing the framework for molecular dynamics simulations of biomolecular crystals. We first present our methodology for performing crystal simulations and show how it is applied first to simple peptide crystals and then to increasingly complex biomolecular systems. We demonstrate the the utility of crystal simulations for validation of molecular dynamics. Then we show the improvement to crystallographic methods that can be gained by incorporating molecular dynamics methods. Our work is of significant benefit to both the molecular dynamics and macromolecular crystallography communities and proposes specific approaches to integrate the two fields for the benefit of both.
Subject (authority = RUETD)
Topic
Chemistry and Chemical Biology
Subject (authority = ETD-LCSH)
Topic
X-ray crystallography
Subject (authority = ETD-LCSH)
Topic
Crystallography
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_6644
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (ix, 161 p. : ill.)
Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references
Note (type = statement of responsibility)
by Paul A. Janowski
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Location
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NjNbRU
Identifier (type = doi)
doi:10.7282/T39G5PS6
Genre (authority = ExL-Esploro)
ETD doctoral
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Rights

RightsDeclaration (ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder (type = personal)
Name
FamilyName
Janowski
GivenName
Paul
MiddleName
A.
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2015-08-05 12:50:37
AssociatedEntity
Name
Paul Janowski
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - New Brunswick
AssociatedObject
Type
License
Name
Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
RightsEvent
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2015-10-31
DateTime (encoding = w3cdtf); (qualifier = exact); (point = end)
2017-10-30
Type
Embargo
Detail
Access to this PDF has been restricted at the author's request. It will be publicly available after October 30th, 2017.
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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Technical

RULTechMD (ID = TECHNICAL1)
ContentModel
ETD
OperatingSystem (VERSION = 5.1)
windows xp
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