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231222s2003 xx ||||| 00| ||eng c |
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|a pubmed24n0414.xml
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|a (DE-627)NLM124069576
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|a (NLM)12632471
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Elstner, Marcus
|e verfasserin
|4 aut
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|a Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method
|b applications to structural and energetic analysis
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 22.09.2003
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 565-581, 2003
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|a Parameters for the zinc ion have been developed in the self-consistent charge density functional tight-binding (SCC-DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of zinc in biological systems (cysteine, histidine, glutamic/aspartic acids, and water) and active site models for a number of enzymes such as alcohol dehydrogenase, carbonic anhydrase, and aminopeptidase. The SCC-DFTB approach reproduces structural and energetic properties rather reliably (e.g., total and relative ligand binding energies and deprotonation energies of ligands and barriers for zinc-assisted proton transfers), as compared with B3LYP/6-311+G** or MP2/6-311+G** calculations
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|a Journal Article
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|a Bacterial Proteins
|2 NLM
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|a Water
|2 NLM
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|a 059QF0KO0R
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|a Aspartic Acid
|2 NLM
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|a 30KYC7MIAI
|2 NLM
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|a Glutamic Acid
|2 NLM
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|a 3KX376GY7L
|2 NLM
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|a Histidine
|2 NLM
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|a 4QD397987E
|2 NLM
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|a Alcohol Dehydrogenase
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|a EC 1.1.1.1
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|a Aminopeptidases
|2 NLM
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|a EC 3.4.11.-
|2 NLM
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|a bacterial leucyl aminopeptidase
|2 NLM
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|a EC 3.4.11.10
|2 NLM
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|a Carbonic Anhydrases
|2 NLM
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|a EC 4.2.1.1
|2 NLM
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| 650 |
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|a Zinc
|2 NLM
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| 650 |
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|a J41CSQ7QDS
|2 NLM
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| 650 |
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|a Cysteine
|2 NLM
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| 650 |
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|a K848JZ4886
|2 NLM
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| 700 |
1 |
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|a Cui, Qiang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Munih, Petra
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kaxiras, Efthimios
|e verfasserin
|4 aut
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| 700 |
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|a Frauenheim, Thomas
|e verfasserin
|4 aut
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| 700 |
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|a Karplus, Martin
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 5 vom: 15. Apr., Seite 565-81
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:5
|g day:15
|g month:04
|g pages:565-81
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|a GBV_USEFLAG_A
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|a SYSFLAG_A
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|a GBV_NLM
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|a GBV_ILN_350
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|a AR
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|d 24
|j 2003
|e 5
|b 15
|c 04
|h 565-81
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