-
Something wrong with this record ?
Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides
Černý J., Jurečka P., Hobza P., Valdés H.
Language English Country United States
NLK
ProQuest Central
from 1997-01-01 to 1 year ago
Health & Medicine (ProQuest)
from 1997-01-01 to 1 year ago
- MeSH
- Models, Chemical MeSH
- Dipeptides chemistry isolation & purification MeSH
- Financing, Organized MeSH
- Quantum Theory MeSH
- Oligopeptides chemistry isolation & purification MeSH
- Sensitivity and Specificity MeSH
- Spectrophotometry, Infrared methods MeSH
- Thermodynamics MeSH
Resolution of identity standard density functional theory augmented with a damped empirical dispersion term (RI-DFT-D) calculations have been carried out on a set of lowest energy minima of tryptophyl-glycine (Trp-Gly) and tryptophyl-glycyl-glycine (Trp-Gly-Gly) peptides. RI-DFT-D (TPSS/TZVP) results are in excellent agreement with benchmark data based on the CCSD(T) method. Experimental spectra could be assigned according to the calculated IR frequencies. Central processing unit (CPU) time requirements are only slightly higher than those needed for the DFT calculations. Consequently, RI-DFT-D theory seems to be a promising methodology for studying oligopeptides with accuracy comparable to ab initio quantum chemical calculations.
- 000
- 00000naa 2200000 a 4500
- 001
- bmc07526924
- 003
- CZ-PrNML
- 005
- 20120205131745.0
- 008
- 090803s2007 xxu e eng||
- 009
- AR
- 040 __
- $a ABA008 $b cze $d ABA008
- 041 0_
- $a eng
- 044 __
- $a xxu
- 100 1_
- $a Černý, Jiří. $7 _AN033456
- 245 10
- $a Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides / $c Černý J., Jurečka P., Hobza P., Valdés H.
- 314 __
- $a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, 166 10 Prague 6, Czech Republic
- 520 9_
- $a Resolution of identity standard density functional theory augmented with a damped empirical dispersion term (RI-DFT-D) calculations have been carried out on a set of lowest energy minima of tryptophyl-glycine (Trp-Gly) and tryptophyl-glycyl-glycine (Trp-Gly-Gly) peptides. RI-DFT-D (TPSS/TZVP) results are in excellent agreement with benchmark data based on the CCSD(T) method. Experimental spectra could be assigned according to the calculated IR frequencies. Central processing unit (CPU) time requirements are only slightly higher than those needed for the DFT calculations. Consequently, RI-DFT-D theory seems to be a promising methodology for studying oligopeptides with accuracy comparable to ab initio quantum chemical calculations.
- 650 _2
- $a financování organizované $7 D005381
- 650 _2
- $a dipeptidy $x chemie $x izolace a purifikace $7 D004151
- 650 _2
- $a chemické modely $7 D008956
- 650 _2
- $a oligopeptidy $x chemie $x izolace a purifikace $7 D009842
- 650 _2
- $a kvantová teorie $7 D011789
- 650 _2
- $a senzitivita a specificita $7 D012680
- 650 _2
- $a spektrofotometrie infračervená $x metody $7 D013055
- 650 _2
- $a termodynamika $7 D013816
- 700 1_
- $a Jurečka, Petr $7 xx0098970
- 700 1_
- $a Hobza, Pavel, $d 1946- $7 jk01041427
- 700 1#
- $a Valdés, Haydee. $7 _AN059471
- 773 0_
- $w MED00003385 $t Molecular and cellular biochemistry $g Roč. 111, č. 6 (2007), s. 1146-1154 $x 0300-8177
- 910 __
- $a ABA008 $b x $y 7
- 990 __
- $a 20090726182400 $b ABA008
- 991 __
- $a 20120205131748 $b ABA008
- 999 __
- $a ok $b bmc $g 670928 $s 530091
- BAS __
- $a 3
- BMC __
- $a 2007 $b 111 $c 6 $d 1146-1154 $i 0300-8177 $m Molecular and cellular biochemistry $x MED00003385
- LZP __
- $a 2009-B3/vtme
