FESetup: Automating Setup for Alchemical Free Energy Simulations
Loeffler, Hannes H, Michel, Julien, Woods, Christopher
Published in Journal of chemical information and modeling (28.12.2015)
Published in Journal of chemical information and modeling (28.12.2015)
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Journal Article
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages
Loeffler, Hannes H, Bosisio, Stefano, Duarte Ramos Matos, Guilherme, Suh, Donghyuk, Roux, Benoit, Mobley, David L, Michel, Julien
Published in Journal of chemical theory and computation (13.11.2018)
Published in Journal of chemical theory and computation (13.11.2018)
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Journal Article
Reinvent 4: Modern AI–driven generative molecule design
Loeffler, Hannes H., He, Jiazhen, Tibo, Alessandro, Janet, Jon Paul, Voronov, Alexey, Mervin, Lewis H., Engkvist, Ola
Published in Journal of cheminformatics (21.02.2024)
Published in Journal of cheminformatics (21.02.2024)
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Journal Article
Ligand binding and dynamics of the monomeric epidermal growth factor receptor ectodomain
Loeffler, Hannes H., Winn, Martyn D.
Published in Proteins, structure, function, and bioinformatics (01.11.2013)
Published in Proteins, structure, function, and bioinformatics (01.11.2013)
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Journal Article
DNA methylation, transcriptome and genetic copy number signatures of diffuse cerebral WHO grade II/III gliomas resolve cancer heterogeneity and development
Binder, H, Willscher, E, Loeffler-Wirth, H, Hopp, L, Jones, D T W, Pfister, S M, Kreuz, M, Gramatzki, D, Fortenbacher, E, Hentschel, B, Tatagiba, M, Herrlinger, U, Vatter, H, Matschke, J, Westphal, M, Krex, D, Schackert, G, Tonn, J C, Schlegel, U, Steiger, H-J, Wick, W, Weber, R G, Weller, M, Loeffler, M
Published in Acta neuropathologica communications (25.04.2019)
Published in Acta neuropathologica communications (25.04.2019)
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Journal Article
AML with translocation t(8;16)(p11;p13) demonstrates unique cytomorphological, cytogenetic, molecular and prognostic features
Haferlach, T, Kohlmann, A, Klein, H-U, Ruckert, C, Dugas, M, Williams, P M, Kern, W, Schnittger, S, Bacher, U, Löffler, H, Haferlach, C
Published in Leukemia (01.05.2009)
Published in Leukemia (01.05.2009)
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Journal Article
Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry
Tynan, Christopher J., Roberts, Selene K., Rolfe, Daniel J., Clarke, David T., Loeffler, Hannes H., Kästner, Johannes, Winn, Martyn D., Parker, Peter J., Martin-Fernandez, Marisa L.
Published in Molecular and Cellular Biology (01.06.2011)
Published in Molecular and Cellular Biology (01.06.2011)
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Journal Article
Identification of therapeutically targetable genomic alterations in a cohort of patients with CUP using a hybrid-capture based next generation sequencing assay
Menon, R, Mueller, J, Lakis, S, Hube, A, Bochtler, T, Wesseler, C, Griesinger, F, Loeffler, H, Langenbuch, T, Brandts, C, Garcia, A.P, Krämer, A, Heuckmann, J, Heukamp, L
Published in European journal of cancer (1990) (01.12.2016)
Published in European journal of cancer (1990) (01.12.2016)
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Journal Article
The Effects of Time of Disease Occurrence, Milk Yield, and Body Condition on Fertility of Dairy Cows
Loeffler, Scott H., de Vries, Meint J., Schukken, Ynte H.
Published in Journal of dairy science (01.12.1999)
Published in Journal of dairy science (01.12.1999)
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Journal Article
Depression and quality of life in multiple sclerosis
Fruewald, S., Loeffler-Stastka, H., Eher, R., Saletu, B., Baumhacki, U.
Published in Acta neurologica Scandinavica (01.11.2001)
Published in Acta neurologica Scandinavica (01.11.2001)
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Journal Article
Nurses' perceptions of the benefits and adverse effects of hand disinfection: alcohol-based hand rubs vs. hygienic handwashing: a multicentre questionnaire study with additional patch testing by the German Contact Dermatitis Research Group
Stutz, N., Becker, D., Jappe, U., John, S.M., Ladwig, A., Spornraft-Ragaller, P., Uter, W., Löffler, H.
Published in British journal of dermatology (1951) (01.03.2009)
Published in British journal of dermatology (1951) (01.03.2009)
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Journal Article
Rapid Onset and Sustained Efficacy (ROSE) study: results of a randomised, multicentre trial comparing the effect of zoledronic acid or alendronate on bone metabolism in postmenopausal women with low bone mass
Hadji, P., Gamerdinger, D., Spieler, W., Kann, P. H., Loeffler, H., Articus, K., Möricke, R., Ziller, V.
Published in Osteoporosis international (01.02.2012)
Published in Osteoporosis international (01.02.2012)
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Journal Article
Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics
Kästner, Johannes, Loeffler, Hannes H., Roberts, Selene K., Martin-Fernandez, Marisa L., Winn, Martyn D.
Published in Journal of structural biology (01.08.2009)
Published in Journal of structural biology (01.08.2009)
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Journal Article
Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
Duarte Ramos Matos, Guilherme, Kyu, Daisy Y., Loeffler, Hannes H., Chodera, John D., Shirts, Michael R., Mobley, David L.
Published in Journal of chemical and engineering data (11.05.2017)
Published in Journal of chemical and engineering data (11.05.2017)
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Journal Article
Water Exchange Dynamics of Lithium(I) Ion in Aqueous Solution
Loeffler, Hannes H, Inada, Yasuhiro, Funahashi, Shigenobu
Published in The journal of physical chemistry. B (23.03.2006)
Published in The journal of physical chemistry. B (23.03.2006)
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Journal Article
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
Loeffler, Hannes H., Wan, Shunzhou, Klähn, Marco, Bhati, Agastya P., Coveney, Peter V.
Published in Journal of chemical theory and computation (03.09.2024)
Published in Journal of chemical theory and computation (03.09.2024)
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Journal Article
Longbow: A Lightweight Remote Job Submission Tool
Gebbie-Rayet, James, Shannon, Gareth, Loeffler, Hannes H, Laughton, Charles A
Published in Journal of open research software (27.01.2016)
Published in Journal of open research software (27.01.2016)
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Journal Article
Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations
Inada, Yasuhiro, Mohammed, Ahmed M, Loeffler, Hannes H, Rode, Bernd M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.07.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.07.2002)
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