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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23687
|2 doi
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|a pubmed24n0801.xml
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Grebner, Christoph
|e verfasserin
|4 aut
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| 245 |
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|a CAST
|b a new program package for the accurate characterization of large and flexible molecular systems
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 12.05.2015
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|a Date Revised 04.08.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request
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|a Journal Article
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|a MOPAC
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|a TeraChem
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|a computer program
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|a conformational analysis
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|a free energy
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|a global optimization
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|a solvation
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|a Becker, Johannes
|e verfasserin
|4 aut
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|a Weber, Daniel
|e verfasserin
|4 aut
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|a Bellinger, Daniel
|e verfasserin
|4 aut
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|a Tafipolski, Maxim
|e verfasserin
|4 aut
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|a Brückner, Charlotte
|e verfasserin
|4 aut
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|a Engels, Bernd
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 24 vom: 15. Sept., Seite 1801-7
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:24
|g day:15
|g month:09
|g pages:1801-7
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|u http://dx.doi.org/10.1002/jcc.23687
|3 Volltext
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