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A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems.

Journal of chemical theory and computation

Kabbe G, Wehmeyer C, Sebastiani D.
PMID: 26588120
J Chem Theory Comput. 2014 Oct 14;10(10):4221-8. doi: 10.1021/ct500482k.

We propose a multiscale simulation scheme that combines first-principles Molecular Dynamics (MD) and kinetic Monte Carlo (kMC) simulations to describe ion transport processes. On the one hand, the molecular dynamics trajectory provides an accurate atomistic structure and its temporal...

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Kabbe G, Wehmeyer C, Sebastiani D. A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems. J Chem Theory Comput. 2014;10(10):4221-8doi: 10.1021/ct500482k.
Kabbe, G., Wehmeyer, C., & Sebastiani, D. (2014). A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems. Journal of chemical theory and computation, 10(10), 4221-8. https://doi.org/10.1021/ct500482k
Kabbe, Gabriel, et al. "A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems." Journal of chemical theory and computation vol. 10,10 (2014): 4221-8. doi: https://doi.org/10.1021/ct500482k
Kabbe G, Wehmeyer C, Sebastiani D. A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems. J Chem Theory Comput. 2014 Oct 14;10(10):4221-8. doi: 10.1021/ct500482k. PMID: 26588120.
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Molecular competition effects in liquid-phase adsorption of long-chain n-alkane mixtures in ZSM-5 zeolite pores.

Angewandte Chemie (International ed. in English)

Denayer JF, De Meyer K, Martens JA, Baron GV.
PMID: 12820265
Angew Chem Int Ed Engl. 2003 Jun 23;42(24):2774-7. doi: 10.1002/anie.200351012.

No abstract available.

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Denayer JF, De Meyer K, Martens JA, et al. Molecular competition effects in liquid-phase adsorption of long-chain n-alkane mixtures in ZSM-5 zeolite pores. Angew Chem Int Ed Engl. 2003;42(24):2774-7doi: 10.1002/anie.200351012.
Denayer, J. F., De Meyer, K., Martens, J. A., & Baron, G. V. (2003). Molecular competition effects in liquid-phase adsorption of long-chain n-alkane mixtures in ZSM-5 zeolite pores. Angewandte Chemie (International ed. in English), 42(24), 2774-7. https://doi.org/10.1002/anie.200351012
Denayer, Joeri F M, et al. "Molecular competition effects in liquid-phase adsorption of long-chain n-alkane mixtures in ZSM-5 zeolite pores." Angewandte Chemie (International ed. in English) vol. 42,24 (2003): 2774-7. doi: https://doi.org/10.1002/anie.200351012
Denayer JF, De Meyer K, Martens JA, Baron GV. Molecular competition effects in liquid-phase adsorption of long-chain n-alkane mixtures in ZSM-5 zeolite pores. Angew Chem Int Ed Engl. 2003 Jun 23;42(24):2774-7. doi: 10.1002/anie.200351012. PMID: 12820265.
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Photocontrol of the Expression of Genes Encoding Chlorophyll a/b Binding Proteins and Small Subunit of Ribulose-1,5-Bisphosphate Carboxylase in Etiolated Seedlings of Lycopersicon esculentum (L.) and Nicotiana tabacum (L.).

Plant physiology

Wehmeyer B, Cashmore AR, Schäfer E.
PMID: 16667611
Plant Physiol. 1990 Jul;93(3):990-7. doi: 10.1104/pp.93.3.990.

Phytochrome and the blue ultraviolet-A photoreceptor control light-induced expression of genes encoding the chlorophyll a/b binding protein of photosystem II and photosystem I and the genes for the small subunit of the ribulose-1,5-bisphosphate carboxylase in etiolated seedlings of Lycopersicon...

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Wehmeyer B, Cashmore AR, Schäfer E. Photocontrol of the Expression of Genes Encoding Chlorophyll a/b Binding Proteins and Small Subunit of Ribulose-1,5-Bisphosphate Carboxylase in Etiolated Seedlings of Lycopersicon esculentum (L.) and Nicotiana tabacum (L.). Plant Physiol. 1990;93(3):990-7doi: 10.1104/pp.93.3.990.
Wehmeyer, B., Cashmore, A. R., & Schäfer, E. (1990). Photocontrol of the Expression of Genes Encoding Chlorophyll a/b Binding Proteins and Small Subunit of Ribulose-1,5-Bisphosphate Carboxylase in Etiolated Seedlings of Lycopersicon esculentum (L.) and Nicotiana tabacum (L.). Plant physiology, 93(3), 990-7. https://doi.org/10.1104/pp.93.3.990
Wehmeyer, B, et al. "Photocontrol of the Expression of Genes Encoding Chlorophyll a/b Binding Proteins and Small Subunit of Ribulose-1,5-Bisphosphate Carboxylase in Etiolated Seedlings of Lycopersicon esculentum (L.) and Nicotiana tabacum (L.)." Plant physiology vol. 93,3 (1990): 990-7. doi: https://doi.org/10.1104/pp.93.3.990
Wehmeyer B, Cashmore AR, Schäfer E. Photocontrol of the Expression of Genes Encoding Chlorophyll a/b Binding Proteins and Small Subunit of Ribulose-1,5-Bisphosphate Carboxylase in Etiolated Seedlings of Lycopersicon esculentum (L.) and Nicotiana tabacum (L.). Plant Physiol. 1990 Jul;93(3):990-7. doi: 10.1104/pp.93.3.990. PMID: 16667611; PMCID: PMC1062619.
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Isolation, Molecular Characterization, and Mapping of Four Rose MLO Orthologs.

Frontiers in plant science

Kaufmann H, Qiu X, Wehmeyer J, Debener T.
PMID: 23130018
Front Plant Sci. 2012 Nov 02;3:244. doi: 10.3389/fpls.2012.00244. eCollection 2012.

Powdery mildew is a major disease of economic importance in cut and pot roses. As an alternative to conventional resistance breeding strategies utilizing single-dominant genes or QTLs, mildew resistance locus o (MLO)-based resistance might offer some advantages. In dicots...

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Kaufmann H, Qiu X, Wehmeyer J, et al. Isolation, Molecular Characterization, and Mapping of Four Rose MLO Orthologs. Front Plant Sci. 2012;3:244doi: 10.3389/fpls.2012.00244.
Kaufmann, H., Qiu, X., Wehmeyer, J., & Debener, T. (2012). Isolation, Molecular Characterization, and Mapping of Four Rose MLO Orthologs. Frontiers in plant science, 3244. https://doi.org/10.3389/fpls.2012.00244
Kaufmann, Helgard, et al. "Isolation, Molecular Characterization, and Mapping of Four Rose MLO Orthologs." Frontiers in plant science vol. 3 (2012): 244. doi: https://doi.org/10.3389/fpls.2012.00244
Kaufmann H, Qiu X, Wehmeyer J, Debener T. Isolation, Molecular Characterization, and Mapping of Four Rose MLO Orthologs. Front Plant Sci. 2012 Nov 02;3:244. doi: 10.3389/fpls.2012.00244. eCollection 2012. PMID: 23130018; PMCID: PMC3487107.
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Electron density correlation function of the two-dimensional electron gas in AlxGa1-xAs/GaAs heterojunctions.

Physical review. B, Condensed matter

De Meyer K, Magnus W, Sala C.
PMID: 9994379
Phys Rev B Condens Matter. 1990 Mar 15;41(8):5197-5201. doi: 10.1103/physrevb.41.5197.

No abstract available.

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De Meyer K, Magnus W, Sala C. Electron density correlation function of the two-dimensional electron gas in AlxGa1-xAs/GaAs heterojunctions. Phys Rev B Condens Matter. 1990;41(8):5197-5201doi: 10.1103/physrevb.41.5197.
De Meyer K, Magnus, W., & Sala, C. (1990). Electron density correlation function of the two-dimensional electron gas in AlxGa1-xAs/GaAs heterojunctions. Physical review. B, Condensed matter, 41(8), 5197-5201. https://doi.org/10.1103/physrevb.41.5197
De Meyer K, et al. "Electron density correlation function of the two-dimensional electron gas in AlxGa1-xAs/GaAs heterojunctions." Physical review. B, Condensed matter vol. 41,8 (1990): 5197-5201. doi: https://doi.org/10.1103/physrevb.41.5197
De Meyer K, Magnus W, Sala C. Electron density correlation function of the two-dimensional electron gas in AlxGa1-xAs/GaAs heterojunctions. Phys Rev B Condens Matter. 1990 Mar 15;41(8):5197-5201. doi: 10.1103/physrevb.41.5197. PMID: 9994379.
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Intervalley scattering in the two-dimensional electron gas near an AlxGa1-xAs/GaAs heterojunction.

Physical review. B, Condensed matter

De Meyer K, Magnus W, Sala C.
PMID: 9996572
Phys Rev B Condens Matter. 1991 Apr 15;43(11):9045-9052. doi: 10.1103/physrevb.43.9045.

No abstract available.

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De Meyer K, Magnus W, Sala C. Intervalley scattering in the two-dimensional electron gas near an AlxGa1-xAs/GaAs heterojunction. Phys Rev B Condens Matter. 1991;43(11):9045-9052doi: 10.1103/physrevb.43.9045.
De Meyer K, Magnus, W., & Sala, C. (1991). Intervalley scattering in the two-dimensional electron gas near an AlxGa1-xAs/GaAs heterojunction. Physical review. B, Condensed matter, 43(11), 9045-9052. https://doi.org/10.1103/physrevb.43.9045
De Meyer K, et al. "Intervalley scattering in the two-dimensional electron gas near an AlxGa1-xAs/GaAs heterojunction." Physical review. B, Condensed matter vol. 43,11 (1991): 9045-9052. doi: https://doi.org/10.1103/physrevb.43.9045
De Meyer K, Magnus W, Sala C. Intervalley scattering in the two-dimensional electron gas near an AlxGa1-xAs/GaAs heterojunction. Phys Rev B Condens Matter. 1991 Apr 15;43(11):9045-9052. doi: 10.1103/physrevb.43.9045. PMID: 9996572.
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Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations.

Nature communications

Paul F, Wehmeyer C, Abualrous ET, Wu H, Crabtree MD, Schöneberg J, Clarke J, Freund C, Weikl TR, Noé F.
PMID: 29523780
Nat Commun. 2018 Mar 09;9(1):1073. doi: 10.1038/s41467-018-03452-0.

In the original version of this Article, the Acknowledgement section omitted financial support from the Deutsche Forschungsgemeinschaft grant SFB 958/A4. This error has now been corrected in both the PDF and HTML versions of the Article.

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Paul F, Wehmeyer C, Abualrous ET, et al. Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations. Nat Commun. 2018;9(1):1073doi: 10.1038/s41467-018-03452-0.
Paul, F., Wehmeyer, C., Abualrous, E. T., Wu, H., Crabtree, M. D., Schöneberg, J., Clarke, J., Freund, C., Weikl, T. R., & Noé, F. (2018). Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations. Nature communications, 9(1), 1073. https://doi.org/10.1038/s41467-018-03452-0
Paul, Fabian, et al. "Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations." Nature communications vol. 9,1 (2018): 1073. doi: https://doi.org/10.1038/s41467-018-03452-0
Paul F, Wehmeyer C, Abualrous ET, Wu H, Crabtree MD, Schöneberg J, Clarke J, Freund C, Weikl TR, Noé F. Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations. Nat Commun. 2018 Mar 09;9(1):1073. doi: 10.1038/s41467-018-03452-0. PMID: 29523780; PMCID: PMC5844898.
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SARS-CoV2-specific Humoral and T-cell Immune Response After Second Vaccination in Liver Cirrhosis and Transplant Patients.

Clinical gastroenterology and hepatology : the official clinical practice journal of the American Gastroenterological Association

Ruether DF, Schaub GM, Duengelhoef PM, Haag F, Brehm TT, Fathi A, Wehmeyer M, Jahnke-Triankowski J, Mayer L, Hoffmann A, Fischer L, Addo MM, Lütgehetmann M, Lohse AW, Schulze Zur Wiesch J, Sterneck M.
PMID: 34509643
Clin Gastroenterol Hepatol. 2022 Jan;20(1):162-172.e9. doi: 10.1016/j.cgh.2021.09.003. Epub 2021 Sep 09.

BACKGROUND & AIMS: Detailed information on the immune response after second vaccination of cirrhotic patients and liver transplant (LT) recipients against severe acute respiratory syndrome coronavirus type 2 (SARS-CoV-2) is largely missing. We aimed at comparing the vaccine-induced humoral...

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Ruether DF, Schaub GM, Duengelhoef PM, et al. SARS-CoV2-specific Humoral and T-cell Immune Response After Second Vaccination in Liver Cirrhosis and Transplant Patients. Clin Gastroenterol Hepatol. 2021;20(1):162-172.e9doi: 10.1016/j.cgh.2021.09.003.
Ruether, D. F., Schaub, G. M., Duengelhoef, P. M., Haag, F., Brehm, T. T., Fathi, A., Wehmeyer, M., Jahnke-Triankowski, J., Mayer, L., Hoffmann, A., Fischer, L., Addo, M. M., Lütgehetmann, M., Lohse, A. W., Schulze Zur Wiesch, J., & Sterneck, M. (2022). SARS-CoV2-specific Humoral and T-cell Immune Response After Second Vaccination in Liver Cirrhosis and Transplant Patients. Clinical gastroenterology and hepatology : the official clinical practice journal of the American Gastroenterological Association, 20(1), 162-172.e9. https://doi.org/10.1016/j.cgh.2021.09.003
Ruether, Darius F, et al. "SARS-CoV2-specific Humoral and T-cell Immune Response After Second Vaccination in Liver Cirrhosis and Transplant Patients." Clinical gastroenterology and hepatology : the official clinical practice journal of the American Gastroenterological Association vol. 20,1 (2022): 162-172.e9. doi: https://doi.org/10.1016/j.cgh.2021.09.003
Ruether DF, Schaub GM, Duengelhoef PM, Haag F, Brehm TT, Fathi A, Wehmeyer M, Jahnke-Triankowski J, Mayer L, Hoffmann A, Fischer L, Addo MM, Lütgehetmann M, Lohse AW, Schulze Zur Wiesch J, Sterneck M. SARS-CoV2-specific Humoral and T-cell Immune Response After Second Vaccination in Liver Cirrhosis and Transplant Patients. Clin Gastroenterol Hepatol. 2022 Jan;20(1):162-172.e9. doi: 10.1016/j.cgh.2021.09.003. Epub 2021 Sep 09. PMID: 34509643; PMCID: PMC8427908.
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Welfare receipt misreporting in survey data and its consequences for state dependence estimates: new insights from linked administrative and survey data.

Journal for labour market research

Bruckmeier K, Hohmeyer K, Schwarz S.
PMID: 30613827
J Labour Mark Res. 2018;52(1):16. doi: 10.1186/s12651-018-0250-z. Epub 2018 Dec 20.

In many advanced welfare states, welfare recipients often receive benefits for long periods. This persistence of welfare receipt can be caused by two distinct mechanisms: genuine or spurious state dependence. Knowledge of which of the two mechanisms drives the...

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Bruckmeier K, Hohmeyer K, Schwarz S. Welfare receipt misreporting in survey data and its consequences for state dependence estimates: new insights from linked administrative and survey data. J Labour Mark Res. 2018;52(1):16doi: 10.1186/s12651-018-0250-z.
Bruckmeier, K., Hohmeyer, K., & Schwarz, S. (2018). Welfare receipt misreporting in survey data and its consequences for state dependence estimates: new insights from linked administrative and survey data. Journal for labour market research, 52(1), 16. https://doi.org/10.1186/s12651-018-0250-z
Bruckmeier, Kerstin, et al. "Welfare receipt misreporting in survey data and its consequences for state dependence estimates: new insights from linked administrative and survey data." Journal for labour market research vol. 52,1 (2018): 16. doi: https://doi.org/10.1186/s12651-018-0250-z
Bruckmeier K, Hohmeyer K, Schwarz S. Welfare receipt misreporting in survey data and its consequences for state dependence estimates: new insights from linked administrative and survey data. J Labour Mark Res. 2018;52(1):16. doi: 10.1186/s12651-018-0250-z. Epub 2018 Dec 20. PMID: 30613827; PMCID: PMC6302050.
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Ion Write Microthermotics: Programing Thermal Metamaterials at the Microscale.

Nano letters

Choe HS, Prabhakar R, Wehmeyer G, Allen FI, Lee W, Jin L, Li Y, Yang P, Qiu CW, Dames C, Scott M, Minor A, Bahk JH, Wu J.
PMID: 31059272
Nano Lett. 2019 Jun 12;19(6):3830-3837. doi: 10.1021/acs.nanolett.9b00984. Epub 2019 May 13.

Considerable advances in manipulating heat flow in solids have been made through the innovation of artificial thermal structures such as thermal diodes, camouflages, and cloaks. Such thermal devices can be readily constructed only at the macroscale by mechanically assembling...

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Choe HS, Prabhakar R, Wehmeyer G, et al. Ion Write Microthermotics: Programing Thermal Metamaterials at the Microscale. Nano Lett. 2019;19(6):3830-3837doi: 10.1021/acs.nanolett.9b00984.
Choe, H. S., Prabhakar, R., Wehmeyer, G., Allen, F. I., Lee, W., Jin, L., Li, Y., Yang, P., Qiu, C. W., Dames, C., Scott, M., Minor, A., Bahk, J. H., & Wu, J. (2019). Ion Write Microthermotics: Programing Thermal Metamaterials at the Microscale. Nano letters, 19(6), 3830-3837. https://doi.org/10.1021/acs.nanolett.9b00984
Choe, Hwan Sung, et al. "Ion Write Microthermotics: Programing Thermal Metamaterials at the Microscale." Nano letters vol. 19,6 (2019): 3830-3837. doi: https://doi.org/10.1021/acs.nanolett.9b00984
Choe HS, Prabhakar R, Wehmeyer G, Allen FI, Lee W, Jin L, Li Y, Yang P, Qiu CW, Dames C, Scott M, Minor A, Bahk JH, Wu J. Ion Write Microthermotics: Programing Thermal Metamaterials at the Microscale. Nano Lett. 2019 Jun 12;19(6):3830-3837. doi: 10.1021/acs.nanolett.9b00984. Epub 2019 May 13. PMID: 31059272.
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Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics.

The Journal of chemical physics

Wehmeyer C, Noé F.
PMID: 29960344
J Chem Phys. 2018 Jun 28;148(24):241703. doi: 10.1063/1.5011399.

Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that...

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Wehmeyer C, Noé F. Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics. J Chem Phys. 2018;148(24):241703doi: 10.1063/1.5011399.
Wehmeyer, C., & Noé, F. (2018). Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics. The Journal of chemical physics, 148(24), 241703. https://doi.org/10.1063/1.5011399
Wehmeyer, Christoph, and Noé, Frank. "Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics." The Journal of chemical physics vol. 148,24 (2018): 241703. doi: https://doi.org/10.1063/1.5011399
Wehmeyer C, Noé F. Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics. J Chem Phys. 2018 Jun 28;148(24):241703. doi: 10.1063/1.5011399. PMID: 29960344.
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Machine Learning of Coarse-Grained Molecular Dynamics Force Fields.

ACS central science

Wang J, Olsson S, Wehmeyer C, Pérez A, Charron NE, de Fabritiis G, Noé F, Clementi C.
PMID: 31139712
ACS Cent Sci. 2019 May 22;5(5):755-767. doi: 10.1021/acscentsci.8b00913. Epub 2019 Apr 15.

Atomistic or ab initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the...

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Wang J, Olsson S, Wehmeyer C, et al. Machine Learning of Coarse-Grained Molecular Dynamics Force Fields. ACS Cent Sci. 2019;5(5):755-767doi: 10.1021/acscentsci.8b00913.
Wang, J., Olsson, S., Wehmeyer, C., Pérez, A., Charron, N. E., de Fabritiis, G., Noé, F., & Clementi, C. (2019). Machine Learning of Coarse-Grained Molecular Dynamics Force Fields. ACS central science, 5(5), 755-767. https://doi.org/10.1021/acscentsci.8b00913
Wang, Jiang, et al. "Machine Learning of Coarse-Grained Molecular Dynamics Force Fields." ACS central science vol. 5,5 (2019): 755-767. doi: https://doi.org/10.1021/acscentsci.8b00913
Wang J, Olsson S, Wehmeyer C, Pérez A, Charron NE, de Fabritiis G, Noé F, Clementi C. Machine Learning of Coarse-Grained Molecular Dynamics Force Fields. ACS Cent Sci. 2019 May 22;5(5):755-767. doi: 10.1021/acscentsci.8b00913. Epub 2019 Apr 15. PMID: 31139712; PMCID: PMC6535777.
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Showing 1 to 12 of 57 entries