Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Stroet, Martin, Caron, Bertrand, Visscher, Koen M, Geerke, Daan P, Malde, Alpeshkumar K, Mark, Alan E
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
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Malde, Alpeshkumar K, Zuo, Le, Breeze, Matthew, Stroet, Martin, Poger, David, Nair, Pramod C, Oostenbrink, Chris, Mark, Alan E
Published in Journal of chemical theory and computation (13.12.2011)
Published in Journal of chemical theory and computation (13.12.2011)
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Journal Article
A new force field for simulating phosphatidylcholine bilayers
Poger, David, Van Gunsteren, Wilfred F., Mark, Alan E.
Published in Journal of computational chemistry (30.04.2010)
Published in Journal of computational chemistry (30.04.2010)
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Journal Article
Toroidal pores formed by antimicrobial peptides show significant disorder
Sengupta, Durba, Leontiadou, Hari, Mark, Alan E., Marrink, Siewert-Jan
Published in Biochimica et biophysica acta (01.10.2008)
Published in Biochimica et biophysica acta (01.10.2008)
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Journal Article
Validation of Molecular Simulation: An Overview of Issues
van Gunsteren, Wilfred F., Daura, Xavier, Hansen, Niels, Mark, Alan E., Oostenbrink, Chris, Riniker, Sereina, Smith, Lorna J.
Published in Angewandte Chemie International Edition (22.01.2018)
Published in Angewandte Chemie International Edition (22.01.2018)
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Journal Article
Basic ingredients of free energy calculations: A review
Christ, Clara D, Mark, Alan E, van Gunsteren, Wilfred F
Published in Journal of computational chemistry (01.06.2010)
Published in Journal of computational chemistry (01.06.2010)
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Journal Article
Mechanism of Activation of Protein Kinase JAK2 by the Growth Hormone Receptor
Brooks, Andrew J., Dai, Wei, O'Mara, Megan L., Abankwa, Daniel, Chhabra, Yash, Pelekanos, Rebecca A., Gardon, Olivier, Tunny, Kathryn A., Blucher, Kristopher M., Morton, Craig J., Parker, Michael W., Sierecki, Emma, Gambin, Yann, Gomez, Guillermo A., Alexandrov, Kirill, Wilson, Ian A., Doxastakis, Manolis, Mark, Alan E., Waters, Michael J.
Published in Science (American Association for the Advancement of Science) (16.05.2014)
Published in Science (American Association for the Advancement of Science) (16.05.2014)
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Journal Article
GROMACS: Fast, flexible, and free
Van Der Spoel, David, Lindahl, Erik, Hess, Berk, Groenhof, Gerrit, Mark, Alan E., Berendsen, Herman J. C.
Published in Journal of computational chemistry (01.12.2005)
Published in Journal of computational chemistry (01.12.2005)
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Journal Article
The CC domain structure from the wheat stem rust resistance protein Sr33 challenges paradigms for dimerization in plant NLR proteins
Casey, Lachlan W., Lavrencic, Peter, Bentham, Adam R., Cesari, Stella, Ericsson, Daniel J., Croll, Tristan, Turk, Dušan, Anderson, Peter A., Mark, Alan E., Dodds, Peter N., Mobli, Mehdi, Kobe, Bostjan, Williams, Simon J.
Published in Proceedings of the National Academy of Sciences - PNAS (08.11.2016)
Published in Proceedings of the National Academy of Sciences - PNAS (08.11.2016)
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Journal Article
The Molecular Origin of Anisotropic Emission in an Organic Light-Emitting Diode
Lee, Thomas, Caron, Bertrand, Stroet, Martin, Huang, David M, Burn, Paul L, Mark, Alan E
Published in Nano letters (11.10.2017)
Published in Nano letters (11.10.2017)
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Journal Article
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
Oostenbrink, Chris, Villa, Alessandra, Mark, Alan E., Van Gunsteren, Wilfred F.
Published in Journal of computational chemistry (01.10.2004)
Published in Journal of computational chemistry (01.10.2004)
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Journal Article
Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films
Tonnelé, Claire, Stroet, Martin, Caron, Bertrand, Clulow, Andrew J., Nagiri, Ravi C. R., Malde, Alpeshkumar K., Burn, Paul L., Gentle, Ian R., Mark, Alan E., Powell, Benjamin J.
Published in Angewandte Chemie International Edition (10.07.2017)
Published in Angewandte Chemie International Edition (10.07.2017)
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