المؤلفون: Bauer, S., Benner, P., Bereau, T., Blum, V., Boley, M., Carbogno, C., A. Catlow, C., Dehm, G., Eibl, S., Ernstorfer, R., Fekete, Á., Foppa, L., Fratzl, P., Freysoldt, C., Gault, B., M. Ghiringhelli, L., Sajal, K., Gladyshev, A., Goyal, P., Hattrick-Simpers, J., Kabalan, L., Karpov, P., S. Khorrami, M., Koch, C., Kokott, S., Kosch, T., Kowalec, I., Kremer, K., Leitherer, A., Li, Y., Liebscher, C., Logsdail, A., Lu, Z., Luong, F., Marek, A., Merz, F., R. Mianroodi, J., Neugebauer, J., Purcell, T., Raabe, D., Rampp, M., Rossi, M., Rost, J., Saalmann, U., Saxena, A., Sbailo, L., Scheffler, M., Scheidgen, M., Schloz, M., Schmidt, D., Teshuva, S., Trunschke, A., Wei, Y., Weikum, G., Xian, R., Yao, Y., Zhao, M.

المصدر: Modelling and Simulation in Materials Science and Engineering

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/arxiv/arXiv.2402.10932; http://hdl.handle.net/21.11116/0000-000E-6BC1-0; http://hdl.handle.net/21.11116/0000-000F-824F-6

الاتاحة: http://hdl.handle.net/21.11116/0000-000E-6BC1-0
http://hdl.handle.net/21.11116/0000-000F-824F-6

المؤلفون: Bauer S, Benner P, Bereau T, Blum V, Boley M, Carbogno C, Catlow CRA, Dehm G, Eibl S, Ernstorfer R, Fekete Á, Foppa L, Fratzl P, Freysoldt C, Gault B, Ghiringhelli LM, Giri SK, Gladyshev A, Goyal P, Hattrick-Simpers J, Kabalan L, Karpov P, Khorrami MS, Koch CT, Kokott S, Kosch T, Kowalec I, Kremer K, Leitherer A, Li Y, Liebscher CH, Logsdail AJ, Lu Z, Luong F, Marek A, Merz F, Mianroodi JR, Neugebauer J, Pei Z, Purcell TAR, Raabe D, Rampp M, Rossi M, Rost J, Saal J, Saalmann U, Sasidhar KN, Saxena A, Sbailò L, Scheidgen M, Schloz M, Schmidt DF, Teshuva S, Trunschke A, Wei Y, Weikum G, Xian RP, Yao Y, Yin J, Zhao M, Scheffler M

Relation: Science and Technology Facilities Council (2007- ); Hartree Centre (2012- ); http://purl.org/net/epubs/work/58514880

الاتاحة: http://purl.org/net/epubs/work/58514880

المؤلفون: Ghiringhelli, L.M., Baldauf, C., Bereau, T., Brockhauser, S., Carbogno, C., Chamanara, J., Cozzini, S., Curtarolo, S., Draxl, C., Dwaraknath, S., Fekete, Á., Kermode, J., Koch, C.T., Kühbach, M., Ladines, A.N., Lambrix, P., Himmer, M.O., Levchenko, S.V., Oliveira, M., Michalchuk, A., Miller, R.E., Onat, B., Pavone, Pasquale, Pizzi, G., Regler, B., Rignanese, G.-M., Schaarschmidt, J., Scheidgen, M., Schneidewind, A., Sheveleva, T., Su, C., Usvyat, D., Valsson, Omar, Wöll, C., Scheffler, M.

المصدر: Ghiringhelli , L M , Baldauf , C , Bereau , T , Brockhauser , S , Carbogno , C , Chamanara , J , Cozzini , S , Curtarolo , S , Draxl , C , Dwaraknath , S , Fekete , Á , Kermode , J , Koch , C T , Kühbach , M , Ladines , A N , Lambrix , P , Himmer , M O , Levchenko , S V , Oliveira , M , Michalchuk , A , Miller , R E , Onat , B , Pavone , P , Pizzi ....

وصف الملف: application/pdf

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/shared-metadata-for-datacentric-materials-science(c172d3a1-b2cf-4751-af98-f50085a630fc).html
https://doi.org/10.1038/s41597-023-02501-8
https://hdl.handle.net/11245.1/c172d3a1-b2cf-4751-af98-f50085a630fc
https://pure.uva.nl/ws/files/166190713/Shared_metadata_for_data-centric_materials_science.pdf
http://www.scopus.com/inward/record.url?scp=85170849265&partnerID=8YFLogxK

المؤلفون: Mohr, B., van der Mast, D., Bereau, T.

المصدر: Mohr , B , van der Mast , D & Bereau , T 2023 , ' Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics ' , Journal of Chemical Theory and Computation , vol. 19 , no. 14 , pp. 4770-4779 . https://doi.org/10.1021/acs.jctc.3c00201

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/condensedphase-molecular-representation-to-link-structure-and-thermodynamics-in-molecular-dynamics(886e0af2-6e8b-4828-b1cc-4a23dc31e68f).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/condensedphase-molecular-representation-to-link-structure-and-thermodynamics-in-molecular-dynamics(886e0af2-6e8b-4828-b1cc-4a23dc31e68f).html
https://doi.org/10.1021/acs.jctc.3c00201
https://hdl.handle.net/11245.1/886e0af2-6e8b-4828-b1cc-4a23dc31e68f
https://pure.uva.nl/ws/files/161486818/mohr-et-al-2023-condensed-phase-molecular-representation-to-link-structure-and-thermodynamics-in-molecular-dynamics.pdf
http://www.scopus.com/inward/record.url?scp=85164832393&partnerID=8YFLogxK

المؤلفون: Girard, M., Bereau, T.

المصدر: Girard , M & Bereau , T 2023 , ' Induced asymmetries in membranes ' , Biophysical Journal , vol. 122 , no. 11 , pp. 2092-2098 . https://doi.org/10.1016/j.bpj.2022.12.004

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/induced-asymmetries-in-membranes(222a2b8e-7010-4f69-a1a6-a83e62571840).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/induced-asymmetries-in-membranes(222a2b8e-7010-4f69-a1a6-a83e62571840).html
https://doi.org/10.1016/j.bpj.2022.12.004
https://hdl.handle.net/11245.1/222a2b8e-7010-4f69-a1a6-a83e62571840
https://pure.uva.nl/ws/files/174236095/Induced_asymmetries_in_membranes.pdf
http://www.scopus.com/inward/record.url?scp=85144804222&partnerID=8YFLogxK

المؤلفون: Ghiringhelli, L., Baldauf, C., Bereau, T., Brockhauser, S., Carbogno, C., Chamanara, J., Cozzini, S., Curtarolo, S., Draxl, C., Dwaraknath, S., Fekete, Á., Kermode, J., Koch, C., Kühbach, M., Ladines, A., Lambrix, P., Himmer, M., Levchenko, S., Oliveira, M., Michalchuk, A., Miller, R., Onat, B., Pavone, P., Pizzi, G., Regler, B., Rignanese, G., Schaarschmidt, J., Scheidgen, M., Schneidewind, A., Sheveleva, T., Su, C., Usvyat, D., Valsson, O., Wöll, C., Scheffler, M.

المصدر: Scientific Data

وصف الملف: application/pdf

Relation: info:eu-repo/grantAgreement/EC/H2020/951786; info:eu-repo/semantics/altIdentifier/arxiv/2205.14774; http://hdl.handle.net/21.11116/0000-000D-B7D2-7; http://hdl.handle.net/21.11116/0000-000D-B7D4-5

الاتاحة: http://hdl.handle.net/21.11116/0000-000D-B7D2-7
http://hdl.handle.net/21.11116/0000-000D-B7D4-5

المؤلفون: Kaygisiz, K., Dutta, A., Rauch-Wirth, L., Synatschke, C., Münch, J., Bereau, T., Weil, T.

المصدر: Biomaterials Science

وصف الملف: application/pdf

Relation: http://hdl.handle.net/21.11116/0000-000D-5C51-1; http://hdl.handle.net/21.11116/0000-000D-841C-F

الاتاحة: http://hdl.handle.net/21.11116/0000-000D-5C51-1
http://hdl.handle.net/21.11116/0000-000D-841C-F

المؤلفون: Kaygisiz, K., Rauch-Wirth, L., Dutta, A., Yu, X., Nagata, Y., Bereau, T., Münch, J., Synatschke, C., Weil, T.

المصدر: Nature Communications

وصف الملف: application/pdf

Relation: http://hdl.handle.net/21.11116/0000-000D-9D76-E; http://hdl.handle.net/21.11116/0000-000D-9D78-C

الاتاحة: http://hdl.handle.net/21.11116/0000-000D-9D76-E
http://hdl.handle.net/21.11116/0000-000D-9D78-C

المؤلفون: Kleinwächter, I., Mohr, B., Joppe, A., Hellmann, N., Bereau, T., Osiewacz, H.D., Schneider, D.

المصدر: Kleinwächter , I , Mohr , B , Joppe , A , Hellmann , N , Bereau , T , Osiewacz , H D & Schneider , D 2022 , ' CLiB - a novel cardiolipin-binder isolated via data-driven and in vitro screening ' , RSC Chemical Biology , vol. 3 , no. 7 , pp. 941-954 . https://doi.org/10.1039/d2cb00125j

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/clib--a-novel-cardiolipinbinder-isolated-via-datadriven-and-in-vitro-screening(d2982ca0-b52b-416d-b022-7456d6de45fc).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/clib--a-novel-cardiolipinbinder-isolated-via-datadriven-and-in-vitro-screening(d2982ca0-b52b-416d-b022-7456d6de45fc).html
https://doi.org/10.1039/d2cb00125j
https://hdl.handle.net/11245.1/d2982ca0-b52b-416d-b022-7456d6de45fc
https://pure.uva.nl/ws/files/146303725/d2cb00125j.pdf
http://www.scopus.com/inward/record.url?scp=85132524936&partnerID=8YFLogxK

المؤلفون: Mohr, B., Shmilovich, K., Kleinwächter, I.S., Schneider, D., Ferguson, A.L., Bereau, T.

المصدر: Mohr , B , Shmilovich , K , Kleinwächter , I S , Schneider , D , Ferguson , A L & Bereau , T 2022 , ' Data-driven discovery of cardiolipin-selective small molecules by computational active learning ' , Chemical Science , vol. 13 , no. 16 , pp. 4498-4511 . https://doi.org/10.1039/d2sc00116k

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/datadriven-discovery-of-cardiolipinselective-small-molecules-by-computational-active-learning(acfb1aa4-3e74-4e33-9618-622caf4a4774).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/datadriven-discovery-of-cardiolipinselective-small-molecules-by-computational-active-learning(acfb1aa4-3e74-4e33-9618-622caf4a4774).html
https://doi.org/10.1039/d2sc00116k
https://hdl.handle.net/11245.1/acfb1aa4-3e74-4e33-9618-622caf4a4774
https://pure.uva.nl/ws/files/106306389/d2sc00116k.pdf
http://www.scopus.com/inward/record.url?scp=85128169662&partnerID=8YFLogxK

المؤلفون: Stieffenhofer, M., Scherer, C., May, F., Bereau, T., Andrienko, D.

المصدر: Stieffenhofer , M , Scherer , C , May , F , Bereau , T & Andrienko , D 2022 , ' Benchmarking coarse-grained models of organic semiconductors via deep backmapping ' , Frontiers in Chemistry , vol. 10 , 982757 . https://doi.org/10.3389/fchem.2022.982757

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/benchmarking-coarsegrained-models-of-organic-semiconductors-via-deep-backmapping(a28f4944-2d3c-4dcb-9d95-b56a49d5956f).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/benchmarking-coarsegrained-models-of-organic-semiconductors-via-deep-backmapping(a28f4944-2d3c-4dcb-9d95-b56a49d5956f).html
https://doi.org/10.3389/fchem.2022.982757
https://hdl.handle.net/11245.1/a28f4944-2d3c-4dcb-9d95-b56a49d5956f
https://pure.uva.nl/ws/files/89240081/Benchmarking_coarse_grained_models.pdf
http://www.scopus.com/inward/record.url?scp=85138791191&partnerID=8YFLogxK

المؤلفون: Dutta, A., Bereau, T., Vilgis, T.A.

المصدر: Dutta , A , Bereau , T & Vilgis , T A 2022 , ' Identifying Sequential Residue Patterns in Bitter and Umami Peptides ' , ACS Food Science and Technology , vol. 2 , no. 11 , pp. 1773-1780 . https://doi.org/10.1021/acsfoodscitech.2c00251

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/identifying-sequential-residue-patterns-in-bitter-and-umami-peptides(3c13cec7-8736-4939-8b1e-35174b59ed05).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/identifying-sequential-residue-patterns-in-bitter-and-umami-peptides(3c13cec7-8736-4939-8b1e-35174b59ed05).html
https://doi.org/10.1021/acsfoodscitech.2c00251
https://hdl.handle.net/11245.1/3c13cec7-8736-4939-8b1e-35174b59ed05
https://pure.uva.nl/ws/files/106304876/Identifying_Sequential_Residue_Patterns_in_Bitter_and_Umami_Peptides.pdf
http://www.scopus.com/inward/record.url?scp=85142044635&partnerID=8YFLogxK

المؤلفون: Kanekal, K.H., Rudzinski, J.F., Bereau, T.

المصدر: Kanekal , K H , Rudzinski , J F & Bereau , T 2022 , ' Broad chemical transferability in structure-based coarse-graining ' , Journal of Chemical Physics , vol. 157 , no. 10 , 104102 . https://doi.org/10.1063/5.0104914

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/broad-chemical-transferability-in-structurebased-coarsegraining(19ee6020-fbaa-40d2-b3f3-b28a111bbbf7).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/broad-chemical-transferability-in-structurebased-coarsegraining(19ee6020-fbaa-40d2-b3f3-b28a111bbbf7).html
https://doi.org/10.1063/5.0104914
https://hdl.handle.net/11245.1/19ee6020-fbaa-40d2-b3f3-b28a111bbbf7
https://pure.uva.nl/ws/files/108413713/Broad_chemical_transferability_in_structure_based_coarse_graining.pdf
http://www.scopus.com/inward/record.url?scp=85137861720&partnerID=8YFLogxK

المؤلفون: Scheffler, M., Aeschlimann, M., Albrecht, M., Bereau, T., Bungartz, H.-J., Felser, C., Greiner, M., Groß, A., Koch, C. T., Kremer, K., Nagel, W. E., Scheidgen, M., Wöll, C., Draxl, C.

المصدر: Nature, 604 (7907), 635-642 ; ISSN: 1476-4687, 0028-0836

مصطلحات موضوعية: ddc:570, Life sciences, biology, info:eu-repo/classification/ddc/570

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/000788315300009; info:eu-repo/semantics/altIdentifier/issn/1476-4687; info:eu-repo/semantics/altIdentifier/issn/0028-0836; https://publikationen.bibliothek.kit.edu/1000146059; https://publikationen.bibliothek.kit.edu/1000146059/148916560; https://doi.org/10.5445/IR/1000146059

الاتاحة: https://publikationen.bibliothek.kit.edu/1000146059
https://publikationen.bibliothek.kit.edu/1000146059/148916560
https://doi.org/10.5445/IR/1000146059

المؤلفون: Kanekal, K., Rudzinski, J., Bereau, T.

المصدر: The Journal of Chemical Physics

وصف الملف: application/pdf

Relation: http://hdl.handle.net/21.11116/0000-000B-33FE-E; http://hdl.handle.net/21.11116/0000-000B-3400-A

الاتاحة: http://hdl.handle.net/21.11116/0000-000B-33FE-E
http://hdl.handle.net/21.11116/0000-000B-3400-A

المؤلفون: Girard, M., Bereau, T.

المصدر: Girard , M & Bereau , T 2021 , ' Finite-size transitions in complex membranes ' , Biophysical Journal , vol. 120 , no. 12 , pp. 2436-2443 . https://doi.org/10.1016/j.bpj.2021.03.043

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/finitesize-transitions-in-complex-membranes(df5e3c89-055c-4789-87bf-39fa73cbded6).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/finitesize-transitions-in-complex-membranes(df5e3c89-055c-4789-87bf-39fa73cbded6).html
https://doi.org/10.1016/j.bpj.2021.03.043
https://hdl.handle.net/11245.1/df5e3c89-055c-4789-87bf-39fa73cbded6
https://pure.uva.nl/ws/files/68265183/1_s2.0_S0006349521003672_main.pdf
https://pure.uva.nl/ws/files/68265186/1_s2.0_S0006349521003672_mmc2.pdf
http://www.scopus.com/inward/record.url?scp=85106997989&partnerID=8YFLogxK

المؤلفون: Girard, M., Bereau, T.

المصدر: Girard , M & Bereau , T 2021 , ' Computer simulations of lipid regulation by molecular semigrand canonical ensembles ' , Biophysical Journal , vol. 120 , no. 12 , pp. 2370-2373 . https://doi.org/10.1016/j.bpj.2021.04.025

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/computer-simulations-of-lipid-regulation-by-molecular-semigrand-canonical-ensembles(d3f9f0fe-0f68-4cf0-b3e7-432f0eacdd87).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/computer-simulations-of-lipid-regulation-by-molecular-semigrand-canonical-ensembles(d3f9f0fe-0f68-4cf0-b3e7-432f0eacdd87).html
https://doi.org/10.1016/j.bpj.2021.04.025
https://hdl.handle.net/11245.1/d3f9f0fe-0f68-4cf0-b3e7-432f0eacdd87
https://pure.uva.nl/ws/files/68264880/1_s2.0_S0006349521003635_main.pdf
https://pure.uva.nl/ws/files/68264883/1_s2.0_S0006349521003635_mmc2.pdf
https://gitlab.mpcdf.mpg.de/mgirard/SGC-molecules
http://www.scopus.com/inward/record.url?scp=85106980316&partnerID=8YFLogxK

المؤلفون: Kleinwächter, I.S., Pannwitt, S., Centi, A., Hellmann, N., Thines, E., Bereau, T., Schneider, D.

المصدر: Kleinwächter , I S , Pannwitt , S , Centi , A , Hellmann , N , Thines , E , Bereau , T & Schneider , D 2021 , ' The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity ' , Membranes , vol. 11 , no. 4 , 254 . https://doi.org/10.3390/membranes11040254

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/the-bacteriostatic-activity-of-2phenylethanol-derivatives-correlates-with-membrane-binding-affinity(aadfc615-981e-474b-af93-3223ed215a49).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/the-bacteriostatic-activity-of-2phenylethanol-derivatives-correlates-with-membrane-binding-affinity(aadfc615-981e-474b-af93-3223ed215a49).html
https://doi.org/10.3390/membranes11040254
https://hdl.handle.net/11245.1/aadfc615-981e-474b-af93-3223ed215a49
https://pure.uva.nl/ws/files/63963176/membranes_11_00254_v4.pdf
http://www.scopus.com/inward/record.url?scp=85104193848&partnerID=8YFLogxK

المؤلفون: Dutta, A., Vreeken, J., Ghiringhelli, L.M., Bereau, T.

المصدر: Dutta , A , Vreeken , J , Ghiringhelli , L M & Bereau , T 2021 , ' Data-driven equation for drug-membrane permeability across drugs and membranes ' , Journal of Chemical Physics , vol. 154 , no. 24 , 244114 . https://doi.org/10.1063/5.0053931

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/datadriven-equation-for-drugmembrane-permeability-across-drugs-and-membranes(aa6f24a9-de9b-4a96-8ef7-a1a343623674).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/datadriven-equation-for-drugmembrane-permeability-across-drugs-and-membranes(aa6f24a9-de9b-4a96-8ef7-a1a343623674).html
https://doi.org/10.1063/5.0053931
https://hdl.handle.net/11245.1/aa6f24a9-de9b-4a96-8ef7-a1a343623674
https://pure.uva.nl/ws/files/63962408/5.0053931.pdf
http://www.scopus.com/inward/record.url?scp=85108875291&partnerID=8YFLogxK

المؤلفون: Bause, M., Bereau, T.

المصدر: Bause , M & Bereau , T 2021 , ' Reweighting non-equilibrium steady-state dynamics along collective variables ' , Journal of Chemical Physics , vol. 154 , no. 13 , 134105 . https://doi.org/10.1063/5.0042972

وصف الملف: application/pdf

Relation: https://dare.uva.nl/personal/pure/en/publications/reweighting-nonequilibrium-steadystate-dynamics-along-collective-variables(822972c8-ffca-4e4c-8599-45a23ee47012).html

الاتاحة: https://dare.uva.nl/personal/pure/en/publications/reweighting-nonequilibrium-steadystate-dynamics-along-collective-variables(822972c8-ffca-4e4c-8599-45a23ee47012).html
https://doi.org/10.1063/5.0042972
https://hdl.handle.net/11245.1/822972c8-ffca-4e4c-8599-45a23ee47012
https://pure.uva.nl/ws/files/63962693/5.0042972.pdf
http://www.scopus.com/inward/record.url?scp=85103752580&partnerID=8YFLogxK