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Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system

Malenov, Dušan P.; Janjić, Goran V.; Veljković, Dušan Ž.; Zarić, Snežana D.

(Elsevier Science Bv, Amsterdam, 2013)

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1390
AB  - The mutual influence of OH/pi, CH/O, parallel alignment (all attractive) and lone pair/pi (repulsive) water/benzene interactions was studied with ab initio calculations on water/benzene/water systems. The energies of the systems containing two water molecules on the opposite sides of benzene molecule or as far as possible from each other were calculated using Moller-Plesset perturbation theory of the second order and cc-pVTZ and cc-pVQZ basis sets. The synergetic effects in those systems were shown to be related to direction and amount of electron transfer. The results showed that OH/pi and CH/O interactions strengthen each other for 0.42-0.44 kcal/mol. Similar effect is also present in the system containing LP/pi and OH/pi interaction, that strengthen each other for 0.42-0.46 kcal/mol. In contrast, two OH/pi interactions weaken each other for 0.40 kcal/mol, two CH/O interactions weaken each other for 0.31 kcal/mol, while two LP/pi interaction weaken each other by 0.40 kcal/mol. Weakening is also present in the system containing LP/pi and CH/O interaction, that weaken each other by 0.43 kcal/mol. Parallel alignment water/benzene interactions, where one water OH bond is parallel to benzene ring and out of benzene ring and C-H bond region, do not have a significant influence on the energy of other interactions or on each other.
PB  - Elsevier Science Bv, Amsterdam
T2  - Computational and Theoretical Chemistry
T1  - Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
VL  - 1018
SP  - 59
EP  - 65
DO  - 10.1016/j.comptc.2013.05.030
ER  - 
@article{
author = "Malenov, Dušan P. and Janjić, Goran V. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2013",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/1390",
abstract = "The mutual influence of OH/pi, CH/O, parallel alignment (all attractive) and lone pair/pi (repulsive) water/benzene interactions was studied with ab initio calculations on water/benzene/water systems. The energies of the systems containing two water molecules on the opposite sides of benzene molecule or as far as possible from each other were calculated using Moller-Plesset perturbation theory of the second order and cc-pVTZ and cc-pVQZ basis sets. The synergetic effects in those systems were shown to be related to direction and amount of electron transfer. The results showed that OH/pi and CH/O interactions strengthen each other for 0.42-0.44 kcal/mol. Similar effect is also present in the system containing LP/pi and OH/pi interaction, that strengthen each other for 0.42-0.46 kcal/mol. In contrast, two OH/pi interactions weaken each other for 0.40 kcal/mol, two CH/O interactions weaken each other for 0.31 kcal/mol, while two LP/pi interaction weaken each other by 0.40 kcal/mol. Weakening is also present in the system containing LP/pi and CH/O interaction, that weaken each other by 0.43 kcal/mol. Parallel alignment water/benzene interactions, where one water OH bond is parallel to benzene ring and out of benzene ring and C-H bond region, do not have a significant influence on the energy of other interactions or on each other.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Computational and Theoretical Chemistry",
title = "Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system",
volume = "1018",
pages = "59-65",
doi = "10.1016/j.comptc.2013.05.030"
}
Malenov, D. P., Janjić, G. V., Veljković, D. Ž.,& Zarić, S. D. (2013). Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system.
Computational and Theoretical ChemistryElsevier Science Bv, Amsterdam., 1018, 59-65.
https://doi.org/10.1016/j.comptc.2013.05.030
Malenov DP, Janjić GV, Veljković DŽ, Zarić SD. Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system. Computational and Theoretical Chemistry. 2013;1018:59-65
Malenov Dušan P., Janjić Goran V., Veljković Dušan Ž., Zarić Snežana D., "Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system" 1018 (2013):59-65,
https://doi.org/10.1016/j.comptc.2013.05.030 .
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Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030

Malenov, Dušan P.; Janjić, Goran V.; Veljković, Dušan Ž.; Zarić, Snežana D.

(Elsevier Science Bv, Amsterdam, 2013)

TY  - BOOK
AU  - Malenov, Dušan P.
AU  - Janjić, Goran V.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2013
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3506
PB  - Elsevier Science Bv, Amsterdam
T2  - Computational and Theoretical Chemistry
T1  - Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030
ER  - 
@book{
author = "Malenov, Dušan P. and Janjić, Goran V. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2013",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/3506",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Computational and Theoretical Chemistry",
title = "Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030"
}
Malenov, D. P., Janjić, G. V., Veljković, D. Ž.,& Zarić, S. D. (2013). Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030.
Computational and Theoretical ChemistryElsevier Science Bv, Amsterdam..
Malenov DP, Janjić GV, Veljković DŽ, Zarić SD. Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030. Computational and Theoretical Chemistry. 2013;
Malenov Dušan P., Janjić Goran V., Veljković Dušan Ž., Zarić Snežana D., "Supplementary data for article: Malenov, D. P.; Janjić, G. V.; Veljković, D. Ž.; Zarić, S. Mutual Influence of Parallel, CH/O, OH/Pi and Lone Pair/Pi Interactions in Water/Benzene/Water System. Computational and Theoretical Chemistry 2013, 1018, 59–65. https://doi.org/10.1016/j.comptc.2013.05.030" (2013)

Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions

Prodanović, Radivoje; Ostafe, Raluca; Blanusa, Milan; Schwaneberg, Ulrich

(Springer Heidelberg, Heidelberg, 2012)

TY  - JOUR
AU  - Prodanović, Radivoje
AU  - Ostafe, Raluca
AU  - Blanusa, Milan
AU  - Schwaneberg, Ulrich
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1525
AB  - A Vanadium bromoPeroxidase-coupled fluorescent assay (ViPer) for ultrahigh-throughput screening of glucose oxidase (GOx) gene libraries employing double emulsions and flow cytometry was developed. The assay is based on detection of the product of a GOx reaction, hydrogen peroxide, that is first converted to a hypobromide by vanadium bromoperoxidase in the presence of sodium bromide. The hypobromide is afterwards detected in a reaction with a fluorogenic probe, 3-carboxy-7-(4'-aminophenoxy)-coumarine, where fluorescent 3-carboxy-coumarine is released. The ViPer screening system is three times more sensitive than a horseradish peroxidase coupled detection system and more resistant to bleaching of fluorescence in excess of peroxide. Using the ViPer screening system a high epPCR gene library containing 100,000 different GOx variants was screened for active clones in less than 1 h by flow cytometry. A library containing 0.15 % of yeast cells expressing active enzyme variants and with an average GOx activity in the liquid culture of 0.47 U/mL, after one round of sorting, had 28.12 % of the yeast cells expressing the active GOx (an enrichment factor of 200) and 26.8 U/mL of the GOx activity in the liquid culture (an enrichment factor of 57). The developed screening system could be adapted and used in a directed evolution of GOx and other hydrogen peroxide-producing enzymes (oxidases) and glycosidases if coupled with a carbohydrate oxidase.
PB  - Springer Heidelberg, Heidelberg
T2  - Analytical and Bioanalytical Chemistry
T1  - Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions
VL  - 404
IS  - 5
SP  - 1439
EP  - 1447
DO  - 10.1007/s00216-012-6234-x
ER  - 
@article{
author = "Prodanović, Radivoje and Ostafe, Raluca and Blanusa, Milan and Schwaneberg, Ulrich",
year = "2012",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/1525",
abstract = "A Vanadium bromoPeroxidase-coupled fluorescent assay (ViPer) for ultrahigh-throughput screening of glucose oxidase (GOx) gene libraries employing double emulsions and flow cytometry was developed. The assay is based on detection of the product of a GOx reaction, hydrogen peroxide, that is first converted to a hypobromide by vanadium bromoperoxidase in the presence of sodium bromide. The hypobromide is afterwards detected in a reaction with a fluorogenic probe, 3-carboxy-7-(4'-aminophenoxy)-coumarine, where fluorescent 3-carboxy-coumarine is released. The ViPer screening system is three times more sensitive than a horseradish peroxidase coupled detection system and more resistant to bleaching of fluorescence in excess of peroxide. Using the ViPer screening system a high epPCR gene library containing 100,000 different GOx variants was screened for active clones in less than 1 h by flow cytometry. A library containing 0.15 % of yeast cells expressing active enzyme variants and with an average GOx activity in the liquid culture of 0.47 U/mL, after one round of sorting, had 28.12 % of the yeast cells expressing the active GOx (an enrichment factor of 200) and 26.8 U/mL of the GOx activity in the liquid culture (an enrichment factor of 57). The developed screening system could be adapted and used in a directed evolution of GOx and other hydrogen peroxide-producing enzymes (oxidases) and glycosidases if coupled with a carbohydrate oxidase.",
publisher = "Springer Heidelberg, Heidelberg",
journal = "Analytical and Bioanalytical Chemistry",
title = "Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions",
volume = "404",
number = "5",
pages = "1439-1447",
doi = "10.1007/s00216-012-6234-x"
}
Prodanović, R., Ostafe, R., Blanusa, M.,& Schwaneberg, U. (2012). Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions.
Analytical and Bioanalytical ChemistrySpringer Heidelberg, Heidelberg., 404(5), 1439-1447.
https://doi.org/10.1007/s00216-012-6234-x
Prodanović R, Ostafe R, Blanusa M, Schwaneberg U. Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions. Analytical and Bioanalytical Chemistry. 2012;404(5):1439-1447
Prodanović Radivoje, Ostafe Raluca, Blanusa Milan, Schwaneberg Ulrich, "Vanadium bromoperoxidase-coupled fluorescent assay for flow cytometry sorting of glucose oxidase gene libraries in double emulsions" 404, no. 5 (2012):1439-1447,
https://doi.org/10.1007/s00216-012-6234-x .
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FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions

Prodanović, Radivoje; Ostafe, Raluca; Blanusa, Milan; Schwaneberg, Ulrich

(Springer-Verlag Berlin, Berlin, 2012)

TY  - CONF
AU  - Prodanović, Radivoje
AU  - Ostafe, Raluca
AU  - Blanusa, Milan
AU  - Schwaneberg, Ulrich
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1542
AB  - A flow cytometry based high throughput screening system for glucose oxidase (GOx) gene libraries in double emulsions was developed. Firstly, encapsulation of yeast cells in double emulsion was optimized by changing the ABIL EM90 concentration in light mineral oil from 2.9% to 1.5%. This enabled formation of larger water droplets and more efficient yeast cell encapsulation. Several fluorescent assays for hydrogen peroxide were tested and the 3-carboxy-7-(4'-aminophenoxy)-coumarine (APCC) oxidation by horseradish peroxidase based assay best fit the requirements of the double emulsion technology. Using an optimized substrate solution consisting of 0.5 mM APCC, 40 mM glucose and 10 U/mL of horse radish peroxidase, a referent gene library containing 10(7) yeast cells was sorted in 30 min and enriched from 1% to 15% of yeast cells expressing wt GOx.
PB  - Springer-Verlag Berlin, Berlin
C3  - Progress in Colloid and Polymer Science
T1  - FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions
VL  - 139
SP  - 51
DO  - 10.1007/978-3-642-28974-3_10
ER  - 
@conference{
author = "Prodanović, Radivoje and Ostafe, Raluca and Blanusa, Milan and Schwaneberg, Ulrich",
year = "2012",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/1542",
abstract = "A flow cytometry based high throughput screening system for glucose oxidase (GOx) gene libraries in double emulsions was developed. Firstly, encapsulation of yeast cells in double emulsion was optimized by changing the ABIL EM90 concentration in light mineral oil from 2.9% to 1.5%. This enabled formation of larger water droplets and more efficient yeast cell encapsulation. Several fluorescent assays for hydrogen peroxide were tested and the 3-carboxy-7-(4'-aminophenoxy)-coumarine (APCC) oxidation by horseradish peroxidase based assay best fit the requirements of the double emulsion technology. Using an optimized substrate solution consisting of 0.5 mM APCC, 40 mM glucose and 10 U/mL of horse radish peroxidase, a referent gene library containing 10(7) yeast cells was sorted in 30 min and enriched from 1% to 15% of yeast cells expressing wt GOx.",
publisher = "Springer-Verlag Berlin, Berlin",
journal = "Progress in Colloid and Polymer Science",
title = "FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions",
volume = "139",
pages = "51",
doi = "10.1007/978-3-642-28974-3_10"
}
Prodanović, R., Ostafe, R., Blanusa, M.,& Schwaneberg, U. (2012). FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions.
Progress in Colloid and Polymer ScienceSpringer-Verlag Berlin, Berlin., 139, 51.
https://doi.org/10.1007/978-3-642-28974-3_10
Prodanović R, Ostafe R, Blanusa M, Schwaneberg U. FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions. Progress in Colloid and Polymer Science. 2012;139:51
Prodanović Radivoje, Ostafe Raluca, Blanusa Milan, Schwaneberg Ulrich, "FACS Based High Throughput Screening Systems for Gene Libraries in Double Emulsions" 139 (2012):51,
https://doi.org/10.1007/978-3-642-28974-3_10 .
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1
1

Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells

Prodanović, Radivoje; Ostafe, Raluca; Scacioc, Andreea; Schwaneberg, Ulrich

(Bentham Science Publ Ltd, Sharjah, 2011)

TY  - JOUR
AU  - Prodanović, Radivoje
AU  - Ostafe, Raluca
AU  - Scacioc, Andreea
AU  - Schwaneberg, Ulrich
PY  - 2011
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1142
AB  - A compartmentalized tyramide labeling system (CoaTi) employing flow cytometry for sorting of yeast cells was developed as ultrahigh throughput screening for Glucose oxidase (GOx) from Aspergillus niger. CoaTi combines in vitro compartmentalization technology with the CARD reporter system which uses fluorescein tyramide labels for detection of peroxidase activity. Physical connection between cells and fluorescein tyramide radicals was achieved by compartmentalization of yeast cells inside microdroplets of single water-in-oil emulsions. After reaction cells were recovered from single emulsions and sorted by flow cytometry, an error prone PCR mutant library of Glucose oxidase (GOx) containing 10(7) cells and similar to 10(5) of different GOx variants was screened. Mutagenic conditions of GOx mutant library were selected to generate  lt 1% of active GOx population in order to explore influence of high mutation frequency on GOx activity. GOx variant Mut12 that contains 5 mutations (N2Y, K13E, T30V, I94V, K152R) showed a 1.2 times decreased K-m (22.0 vs 18.1 mM) and a 2.7 fold increased k(cat) (150 s(-1) vs 54.8 s(-1)) compared to wt GOx. Compared to the employed parent B11 GOx (16 mM, 80 s(-1)) it has a slightly increased K-m and 1.8 times increased k(cat).
PB  - Bentham Science Publ Ltd, Sharjah
T2  - Combinatorial Chemistry and High Throughput Screening
T1  - Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells
VL  - 14
IS  - 1
SP  - 55
EP  - 60
DO  - 10.2174/1386207311107010055
ER  - 
@article{
author = "Prodanović, Radivoje and Ostafe, Raluca and Scacioc, Andreea and Schwaneberg, Ulrich",
year = "2011",
url = "http://cherry.chem.bg.ac.rs/handle/123456789/1142",
abstract = "A compartmentalized tyramide labeling system (CoaTi) employing flow cytometry for sorting of yeast cells was developed as ultrahigh throughput screening for Glucose oxidase (GOx) from Aspergillus niger. CoaTi combines in vitro compartmentalization technology with the CARD reporter system which uses fluorescein tyramide labels for detection of peroxidase activity. Physical connection between cells and fluorescein tyramide radicals was achieved by compartmentalization of yeast cells inside microdroplets of single water-in-oil emulsions. After reaction cells were recovered from single emulsions and sorted by flow cytometry, an error prone PCR mutant library of Glucose oxidase (GOx) containing 10(7) cells and similar to 10(5) of different GOx variants was screened. Mutagenic conditions of GOx mutant library were selected to generate  lt 1% of active GOx population in order to explore influence of high mutation frequency on GOx activity. GOx variant Mut12 that contains 5 mutations (N2Y, K13E, T30V, I94V, K152R) showed a 1.2 times decreased K-m (22.0 vs 18.1 mM) and a 2.7 fold increased k(cat) (150 s(-1) vs 54.8 s(-1)) compared to wt GOx. Compared to the employed parent B11 GOx (16 mM, 80 s(-1)) it has a slightly increased K-m and 1.8 times increased k(cat).",
publisher = "Bentham Science Publ Ltd, Sharjah",
journal = "Combinatorial Chemistry and High Throughput Screening",
title = "Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells",
volume = "14",
number = "1",
pages = "55-60",
doi = "10.2174/1386207311107010055"
}
Prodanović, R., Ostafe, R., Scacioc, A.,& Schwaneberg, U. (2011). Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells.
Combinatorial Chemistry and High Throughput ScreeningBentham Science Publ Ltd, Sharjah., 14(1), 55-60.
https://doi.org/10.2174/1386207311107010055
Prodanović R, Ostafe R, Scacioc A, Schwaneberg U. Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells. Combinatorial Chemistry and High Throughput Screening. 2011;14(1):55-60
Prodanović Radivoje, Ostafe Raluca, Scacioc Andreea, Schwaneberg Ulrich, "Ultrahigh Throughput Screening System for Directed Glucose Oxidase Evolution in Yeast Cells" 14, no. 1 (2011):55-60,
https://doi.org/10.2174/1386207311107010055 .
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