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MDplot: Visualise Molecular Dynamics.

The R journal

Margreitter C, Oostenbrink C.
PMID: 28845302
R J. 2017 May 10;9(1):164-186.

The AVAILABILITY: The package can be obtained in the latest major version from CRAN (https://cran.r-project.org/package=MDplot) or in the most recent version from the project's GitHub page at https://github.com/MDplot/MDplot, where feedback is also most welcome. MDplot is published under the...

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Margreitter C, Oostenbrink C. MDplot: Visualise Molecular Dynamics. R J. 2017;9(1):164-186
Margreitter, C., & Oostenbrink, C. (2017). MDplot: Visualise Molecular Dynamics. The R journal, 9(1), 164-186.
Margreitter, Christian, and Oostenbrink, Chris. "MDplot: Visualise Molecular Dynamics." The R journal vol. 9,1 (2017): 164-186.
Margreitter C, Oostenbrink C. MDplot: Visualise Molecular Dynamics. R J. 2017 May 10;9(1):164-186. PMID: 28845302; PMCID: PMC5570379.
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Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field.

Journal of computational chemistry

Margreitter C, Reif MM, Oostenbrink C.
PMID: 28120339
J Comput Chem. 2017 Apr 15;38(10):714-720. doi: 10.1002/jcc.24733. Epub 2017 Jan 24.

In this study, we propose newly derived parameters for phosphate ions in the context of the GROMOS force field parameter sets. The non-bonded parameters used up to now lead to a hydration free energy, which renders the dihydrogen phosphate...

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Margreitter C, Reif MM, Oostenbrink C. Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field. J Comput Chem. 2017;38(10):714-720doi: 10.1002/jcc.24733.
Margreitter, C., Reif, M. M., & Oostenbrink, C. (2017). Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field. Journal of computational chemistry, 38(10), 714-720. https://doi.org/10.1002/jcc.24733
Margreitter, Christian, et al. "Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field." Journal of computational chemistry vol. 38,10 (2017): 714-720. doi: https://doi.org/10.1002/jcc.24733
Margreitter C, Reif MM, Oostenbrink C. Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force field. J Comput Chem. 2017 Apr 15;38(10):714-720. doi: 10.1002/jcc.24733. Epub 2017 Jan 24. PMID: 28120339.
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Influence of early biliary complications on survival rates after pediatric liver transplantation-A positive outlook.

Pediatric transplantation

Berchtold V, Messner F, Weissenbacher A, Oberhuber R, Entenmann A, Aldrian D, Vogel G, Margreiter C, Ulmer H, Krapf J, Cardini B, Schlitt HJ, Margreiter R, Öfner D, Müller T, Schneeberger S.
PMID: 34185384
Pediatr Transplant. 2021 Nov;25(7):e14075. doi: 10.1111/petr.14075. Epub 2021 Jun 29.

BACKGROUND: Early biliary complications (EBC) constitute a burden after pediatric liver transplantation frequently requiring immediate therapy. We aimed to assess the impact of EBC on short- and long-term patient and graft survival as well as post-transplant morbidity.METHODS: We analyzed...

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Berchtold V, Messner F, Weissenbacher A, et al. Influence of early biliary complications on survival rates after pediatric liver transplantation-A positive outlook. Pediatr Transplant. 2021;25(7):e14075doi: 10.1111/petr.14075.
Berchtold, V., Messner, F., Weissenbacher, A., Oberhuber, R., Entenmann, A., Aldrian, D., Vogel, G., Margreiter, C., Ulmer, H., Krapf, J., Cardini, B., Schlitt, H. J., Margreiter, R., Öfner, D., Müller, T., & Schneeberger, S. (2021). Influence of early biliary complications on survival rates after pediatric liver transplantation-A positive outlook. Pediatric transplantation, 25(7), e14075. https://doi.org/10.1111/petr.14075
Berchtold, Valeria, et al. "Influence of early biliary complications on survival rates after pediatric liver transplantation-A positive outlook." Pediatric transplantation vol. 25,7 (2021): e14075. doi: https://doi.org/10.1111/petr.14075
Berchtold V, Messner F, Weissenbacher A, Oberhuber R, Entenmann A, Aldrian D, Vogel G, Margreiter C, Ulmer H, Krapf J, Cardini B, Schlitt HJ, Margreiter R, Öfner D, Müller T, Schneeberger S. Influence of early biliary complications on survival rates after pediatric liver transplantation-A positive outlook. Pediatr Transplant. 2021 Nov;25(7):e14075. doi: 10.1111/petr.14075. Epub 2021 Jun 29. PMID: 34185384.
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Suitability of Biodegradable Materials in Comparison with Conventional Packaging Materials for the Storage of Fresh Pork Products over Extended Shelf-Life Periods.

Foods (Basel, Switzerland)

Hawthorne LM, Beganović A, Schwarz M, Noordanus AW, Prem M, Zapf L, Scheibel S, Margreiter G, Huck CW, Bach K.
PMID: 33291660
Foods. 2020 Dec 04;9(12). doi: 10.3390/foods9121802.

The packaging of fresh meat has been studied for decades, leading to improved packaging types and conditions such as modified atmosphere packaging (MAP). While commonly used meat packaging uses fossil fuel-based materials, the use of biodegradable packaging materials for...

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Hawthorne LM, Beganović A, Schwarz M, et al. Suitability of Biodegradable Materials in Comparison with Conventional Packaging Materials for the Storage of Fresh Pork Products over Extended Shelf-Life Periods. Foods. 2020;9(12)doi: 10.3390/foods9121802.
Hawthorne, L. M., Beganović, A., Schwarz, M., Noordanus, A. W., Prem, M., Zapf, L., Scheibel, S., Margreiter, G., Huck, C. W., & Bach, K. (2020). Suitability of Biodegradable Materials in Comparison with Conventional Packaging Materials for the Storage of Fresh Pork Products over Extended Shelf-Life Periods. Foods (Basel, Switzerland), 9(12), . https://doi.org/10.3390/foods9121802
Hawthorne, Luzia M, et al. "Suitability of Biodegradable Materials in Comparison with Conventional Packaging Materials for the Storage of Fresh Pork Products over Extended Shelf-Life Periods." Foods (Basel, Switzerland) vol. 9,12 (2020). doi: https://doi.org/10.3390/foods9121802
Hawthorne LM, Beganović A, Schwarz M, Noordanus AW, Prem M, Zapf L, Scheibel S, Margreiter G, Huck CW, Bach K. Suitability of Biodegradable Materials in Comparison with Conventional Packaging Materials for the Storage of Fresh Pork Products over Extended Shelf-Life Periods. Foods. 2020 Dec 04;9(12). doi: 10.3390/foods9121802. PMID: 33291660; PMCID: PMC7761919.
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The unexplored role of sedentary time and physical activity in glucose and lipid metabolism-related placental mRNAs in pregnant women who are obese: the DALI lifestyle randomised controlled trial.

BJOG : an international journal of obstetrics and gynaecology

Acosta-Manzano P, Leopold-Posch B, Simmons D, Devlieger R, Galjaard S, Corcoy R, Adelantado JM, Dunne F, Harreiter J, Kautzky-Willer A, Damm P, Mathiesen ER, Jensen DM, Andersen LL, Tanvig M, Lapolla A, Dalfra MG, Bertolotto A, Wender-Ozegowska E, Zawiejska A, Hill DJ, Snoek FJ, Jelsma J, Desoye G, van Poppel M.
PMID: 34559946
BJOG. 2021 Sep 24; doi: 10.1111/1471-0528.16945. Epub 2021 Sep 24.

OBJECTIVE: We aimed to explore: (i) the association of sedentary time (ST) and physical activity (PA) during pregnancy with the placental expression of genes related to glucose and lipid metabolism in pregnant women who are obese; (ii) maternal metabolic...

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Acosta-Manzano P, Leopold-Posch B, Simmons D, et al. The unexplored role of sedentary time and physical activity in glucose and lipid metabolism-related placental mRNAs in pregnant women who are obese: the DALI lifestyle randomised controlled trial. BJOG. 2021;doi: 10.1111/1471-0528.16945.
Acosta-Manzano, P., Leopold-Posch, B., Simmons, D., Devlieger, R., Galjaard, S., Corcoy, R., Adelantado, J. M., Dunne, F., Harreiter, J., Kautzky-Willer, A., Damm, P., Mathiesen, E. R., Jensen, D. M., Andersen, L. L., Tanvig, M., Lapolla, A., Dalfra, M. G., Bertolotto, A., Wender-Ozegowska, E., Zawiejska, A., Hill, D. J., Snoek, F. J., Jelsma, J., Desoye, G., & van Poppel, M. (2021). The unexplored role of sedentary time and physical activity in glucose and lipid metabolism-related placental mRNAs in pregnant women who are obese: the DALI lifestyle randomised controlled trial. BJOG : an international journal of obstetrics and gynaecology, . https://doi.org/10.1111/1471-0528.16945
Acosta-Manzano, P, et al. "The unexplored role of sedentary time and physical activity in glucose and lipid metabolism-related placental mRNAs in pregnant women who are obese: the DALI lifestyle randomised controlled trial." BJOG : an international journal of obstetrics and gynaecology vol. (2021). doi: https://doi.org/10.1111/1471-0528.16945
Acosta-Manzano P, Leopold-Posch B, Simmons D, Devlieger R, Galjaard S, Corcoy R, Adelantado JM, Dunne F, Harreiter J, Kautzky-Willer A, Damm P, Mathiesen ER, Jensen DM, Andersen LL, Tanvig M, Lapolla A, Dalfra MG, Bertolotto A, Wender-Ozegowska E, Zawiejska A, Hill DJ, Snoek FJ, Jelsma J, Desoye G, van Poppel M. The unexplored role of sedentary time and physical activity in glucose and lipid metabolism-related placental mRNAs in pregnant women who are obese: the DALI lifestyle randomised controlled trial. BJOG. 2021 Sep 24; doi: 10.1111/1471-0528.16945. Epub 2021 Sep 24. PMID: 34559946.
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Changes in Gastrointestinal Microbiome Composition in PD: A Pivotal Role of Covariates.

Frontiers in neurology

Cosma-Grigorov A, Meixner H, Mrochen A, Wirtz S, Winkler J, Marxreiter F.
PMID: 33071933
Front Neurol. 2020 Sep 23;11:1041. doi: 10.3389/fneur.2020.01041. eCollection 2020.

Altered gut microbiota may trigger or accelerate alpha-synuclein aggregation in the enteric nervous system in Parkinson's disease (PD). While several previous studies observed gut microbiota alterations in PD, findings like diversity indices, and altered bacterial taxa itself show a...

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Cosma-Grigorov A, Meixner H, Mrochen A, et al. Changes in Gastrointestinal Microbiome Composition in PD: A Pivotal Role of Covariates. Front Neurol. 2020;11:1041doi: 10.3389/fneur.2020.01041.
Cosma-Grigorov, A., Meixner, H., Mrochen, A., Wirtz, S., Winkler, J., & Marxreiter, F. (2020). Changes in Gastrointestinal Microbiome Composition in PD: A Pivotal Role of Covariates. Frontiers in neurology, 111041. https://doi.org/10.3389/fneur.2020.01041
Cosma-Grigorov, Alexandra, et al. "Changes in Gastrointestinal Microbiome Composition in PD: A Pivotal Role of Covariates." Frontiers in neurology vol. 11 (2020): 1041. doi: https://doi.org/10.3389/fneur.2020.01041
Cosma-Grigorov A, Meixner H, Mrochen A, Wirtz S, Winkler J, Marxreiter F. Changes in Gastrointestinal Microbiome Composition in PD: A Pivotal Role of Covariates. Front Neurol. 2020 Sep 23;11:1041. doi: 10.3389/fneur.2020.01041. eCollection 2020. PMID: 33071933; PMCID: PMC7538808.
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DockStream: a docking wrapper to enhance de novo molecular design.

Journal of cheminformatics

Guo J, Janet JP, Bauer MR, Nittinger E, Giblin KA, Papadopoulos K, Voronov A, Patronov A, Engkvist O, Margreitter C.
PMID: 34789335
J Cheminform. 2021 Nov 17;13(1):89. doi: 10.1186/s13321-021-00563-7.

Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small molecule drug...

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Guo J, Janet JP, Bauer MR, et al. DockStream: a docking wrapper to enhance de novo molecular design. J Cheminform. 2021;13(1):89doi: 10.1186/s13321-021-00563-7.
Guo, J., Janet, J. P., Bauer, M. R., Nittinger, E., Giblin, K. A., Papadopoulos, K., Voronov, A., Patronov, A., Engkvist, O., & Margreitter, C. (2021). DockStream: a docking wrapper to enhance de novo molecular design. Journal of cheminformatics, 13(1), 89. https://doi.org/10.1186/s13321-021-00563-7
Guo, Jeff, et al. "DockStream: a docking wrapper to enhance de novo molecular design." Journal of cheminformatics vol. 13,1 (2021): 89. doi: https://doi.org/10.1186/s13321-021-00563-7
Guo J, Janet JP, Bauer MR, Nittinger E, Giblin KA, Papadopoulos K, Voronov A, Patronov A, Engkvist O, Margreitter C. DockStream: a docking wrapper to enhance de novo molecular design. J Cheminform. 2021 Nov 17;13(1):89. doi: 10.1186/s13321-021-00563-7. PMID: 34789335; PMCID: PMC8596819.
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Reassessment of Relevance and Predictive Value of Parameters Indicating Early Graft Dysfunction in Liver Transplantation: AST Is a Weak, but Bilirubin and INR Strong Predictors of Mortality.

Frontiers in surgery

Fodor M, Woerdehoff A, Peter W, Esser H, Oberhuber R, Margreiter C, Maglione M, Cardini B, Resch T, Weissenbacher A, Sucher R, Zoller H, Tilg H, Öfner D, Schneeberger S.
PMID: 34869549
Front Surg. 2021 Nov 16;8:693288. doi: 10.3389/fsurg.2021.693288. eCollection 2021.

No abstract available.

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Fodor M, Woerdehoff A, Peter W, et al. Reassessment of Relevance and Predictive Value of Parameters Indicating Early Graft Dysfunction in Liver Transplantation: AST Is a Weak, but Bilirubin and INR Strong Predictors of Mortality. Front Surg. 2021;8:693288doi: 10.3389/fsurg.2021.693288.
Fodor, M., Woerdehoff, A., Peter, W., Esser, H., Oberhuber, R., Margreiter, C., Maglione, M., Cardini, B., Resch, T., Weissenbacher, A., Sucher, R., Zoller, H., Tilg, H., Öfner, D., & Schneeberger, S. (2021). Reassessment of Relevance and Predictive Value of Parameters Indicating Early Graft Dysfunction in Liver Transplantation: AST Is a Weak, but Bilirubin and INR Strong Predictors of Mortality. Frontiers in surgery, 8693288. https://doi.org/10.3389/fsurg.2021.693288
Fodor, Margot, et al. "Reassessment of Relevance and Predictive Value of Parameters Indicating Early Graft Dysfunction in Liver Transplantation: AST Is a Weak, but Bilirubin and INR Strong Predictors of Mortality." Frontiers in surgery vol. 8 (2021): 693288. doi: https://doi.org/10.3389/fsurg.2021.693288
Fodor M, Woerdehoff A, Peter W, Esser H, Oberhuber R, Margreiter C, Maglione M, Cardini B, Resch T, Weissenbacher A, Sucher R, Zoller H, Tilg H, Öfner D, Schneeberger S. Reassessment of Relevance and Predictive Value of Parameters Indicating Early Graft Dysfunction in Liver Transplantation: AST Is a Weak, but Bilirubin and INR Strong Predictors of Mortality. Front Surg. 2021 Nov 16;8:693288. doi: 10.3389/fsurg.2021.693288. eCollection 2021. PMID: 34869549; PMCID: PMC8634944.
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Perioperative Perfusion of Allografts with Anti-Human T-lymphocyte Globulin Does Not Improve Outcome Post Liver Transplantation-A Randomized Placebo-Controlled Trial.

Journal of clinical medicine

Ritschl PV, Günther J, Hofhansel L, Ernst S, Ebner S, Sattler A, Weiß S, Weissenbacher A, Oberhuber R, Cardini B, Öllinger R, Biebl M, Denecke C, Margreiter C, Resch T, Schneeberger S, Maglione M, Kotsch K, Pratschke J.
PMID: 34202355
J Clin Med. 2021 Jun 25;10(13). doi: 10.3390/jcm10132816.

Due to the lack of suitable organs transplant surgeons have to accept unfavorable extended criteria donor (ECD) organs. Recently, we demonstrated that the perfusion of kidney organs with anti-human T-lymphocyte globulin (ATLG) prior to transplantation ameliorates ischemia-reperfusion injury (IRI)....

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Ritschl PV, Günther J, Hofhansel L, et al. Perioperative Perfusion of Allografts with Anti-Human T-lymphocyte Globulin Does Not Improve Outcome Post Liver Transplantation-A Randomized Placebo-Controlled Trial. J Clin Med. 2021;10(13)doi: 10.3390/jcm10132816.
Ritschl, P. V., Günther, J., Hofhansel, L., Ernst, S., Ebner, S., Sattler, A., Weiß, S., Weissenbacher, A., Oberhuber, R., Cardini, B., Öllinger, R., Biebl, M., Denecke, C., Margreiter, C., Resch, T., Schneeberger, S., Maglione, M., Kotsch, K., & Pratschke, J. (2021). Perioperative Perfusion of Allografts with Anti-Human T-lymphocyte Globulin Does Not Improve Outcome Post Liver Transplantation-A Randomized Placebo-Controlled Trial. Journal of clinical medicine, 10(13), . https://doi.org/10.3390/jcm10132816
Ritschl, Paul Viktor, et al. "Perioperative Perfusion of Allografts with Anti-Human T-lymphocyte Globulin Does Not Improve Outcome Post Liver Transplantation-A Randomized Placebo-Controlled Trial." Journal of clinical medicine vol. 10,13 (2021). doi: https://doi.org/10.3390/jcm10132816
Ritschl PV, Günther J, Hofhansel L, Ernst S, Ebner S, Sattler A, Weiß S, Weissenbacher A, Oberhuber R, Cardini B, Öllinger R, Biebl M, Denecke C, Margreiter C, Resch T, Schneeberger S, Maglione M, Kotsch K, Pratschke J. Perioperative Perfusion of Allografts with Anti-Human T-lymphocyte Globulin Does Not Improve Outcome Post Liver Transplantation-A Randomized Placebo-Controlled Trial. J Clin Med. 2021 Jun 25;10(13). doi: 10.3390/jcm10132816. PMID: 34202355; PMCID: PMC8267618.
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The Link Between Cigarette Smoking and Erectile Dysfunction: A Systematic Review.

European urology focus

Verze P, Margreiter M, Esposito K, Montorsi P, Mulhall J.
PMID: 28723353
Eur Urol Focus. 2015 Aug;1(1):39-46. doi: 10.1016/j.euf.2015.01.003. Epub 2015 May 20.

CONTEXT: Cigarette smoking is an established risk factor for erectile dysfunction (ED). To what extent smoking affects erectile function, however, remains debated.OBJECTIVE: To integrate the available evidence regarding the impact of smoking status and smoking exposure on prevalence, severity,...

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Verze P, Margreiter M, Esposito K, et al. The Link Between Cigarette Smoking and Erectile Dysfunction: A Systematic Review. Eur Urol Focus. 2015;1(1):39-46doi: 10.1016/j.euf.2015.01.003.
Verze, P., Margreiter, M., Esposito, K., Montorsi, P., & Mulhall, J. (2015). The Link Between Cigarette Smoking and Erectile Dysfunction: A Systematic Review. European urology focus, 1(1), 39-46. https://doi.org/10.1016/j.euf.2015.01.003
Verze, Paolo, et al. "The Link Between Cigarette Smoking and Erectile Dysfunction: A Systematic Review." European urology focus vol. 1,1 (2015): 39-46. doi: https://doi.org/10.1016/j.euf.2015.01.003
Verze P, Margreiter M, Esposito K, Montorsi P, Mulhall J. The Link Between Cigarette Smoking and Erectile Dysfunction: A Systematic Review. Eur Urol Focus. 2015 Aug;1(1):39-46. doi: 10.1016/j.euf.2015.01.003. Epub 2015 May 20. PMID: 28723353.
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Correction to: Gait variability as digital biomarker of disease severity in Huntington's disease.

Journal of neurology

Gaßner H, Jensen D, Marxreiter F, Kletsch A, Bohlen S, Schubert R, Muratori LM, Eskofier B, Klucken J, Winkler J, Reilmann R, Kohl Z.
PMID: 32221775
J Neurol. 2020 Jun;267(6):1602. doi: 10.1007/s00415-020-09789-1.

The original version of this article unfortunately contained a mistake. The name of one author is not presented correctly in the author group.

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Gaßner H, Jensen D, Marxreiter F, et al. Correction to: Gait variability as digital biomarker of disease severity in Huntington's disease. J Neurol. 2020;267(6):1602doi: 10.1007/s00415-020-09789-1.
Gaßner, H., Jensen, D., Marxreiter, F., Kletsch, A., Bohlen, S., Schubert, R., Muratori, L. M., Eskofier, B., Klucken, J., Winkler, J., Reilmann, R., & Kohl, Z. (2020). Correction to: Gait variability as digital biomarker of disease severity in Huntington's disease. Journal of neurology, 267(6), 1602. https://doi.org/10.1007/s00415-020-09789-1
Gaßner, Heiko, et al. "Correction to: Gait variability as digital biomarker of disease severity in Huntington's disease." Journal of neurology vol. 267,6 (2020): 1602. doi: https://doi.org/10.1007/s00415-020-09789-1
Gaßner H, Jensen D, Marxreiter F, Kletsch A, Bohlen S, Schubert R, Muratori LM, Eskofier B, Klucken J, Winkler J, Reilmann R, Kohl Z. Correction to: Gait variability as digital biomarker of disease severity in Huntington's disease. J Neurol. 2020 Jun;267(6):1602. doi: 10.1007/s00415-020-09789-1. PMID: 32221775; PMCID: PMC7293666.
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Sex and Gender Differences in Prevention of Type 2 Diabetes.

Frontiers in endocrinology

Harreiter J, Kautzky-Willer A.
PMID: 29780358
Front Endocrinol (Lausanne). 2018 May 04;9:220. doi: 10.3389/fendo.2018.00220. eCollection 2018.

Lifestyle intervention programs are effective in the prevention of type 2 diabetes mellitus (T2DM) in high risk populations. However, most studies only give limited information about the influence of sex and/or gender effectiveness of these interventions. So far, similar...

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Harreiter J, Kautzky-Willer A. Sex and Gender Differences in Prevention of Type 2 Diabetes. Front Endocrinol (Lausanne). 2018;9:220doi: 10.3389/fendo.2018.00220.
Harreiter, J., & Kautzky-Willer, A. (2018). Sex and Gender Differences in Prevention of Type 2 Diabetes. Frontiers in endocrinology, 9220. https://doi.org/10.3389/fendo.2018.00220
Harreiter, Jürgen, and Kautzky-Willer, Alexandra. "Sex and Gender Differences in Prevention of Type 2 Diabetes." Frontiers in endocrinology vol. 9 (2018): 220. doi: https://doi.org/10.3389/fendo.2018.00220
Harreiter J, Kautzky-Willer A. Sex and Gender Differences in Prevention of Type 2 Diabetes. Front Endocrinol (Lausanne). 2018 May 04;9:220. doi: 10.3389/fendo.2018.00220. eCollection 2018. PMID: 29780358; PMCID: PMC5945816.
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