Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
Segler, Marwin H. S, Kogej, Thierry, Tyrchan, Christian, Waller, Mark P
Published in ACS central science (24.01.2018)
Published in ACS central science (24.01.2018)
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Journal Article
Rational Density Functional Selection Using Game Theory
McAnanama-Brereton, Suzanne, Waller, Mark P
Published in Journal of chemical information and modeling (22.01.2018)
Published in Journal of chemical information and modeling (22.01.2018)
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Journal Article
Including crystallographic symmetry in quantum-based refinement: Q|R#2
Zheng, Min, Biczysko, Malgorzata, Xu, Yanting, Moriarty, Nigel W, Kruse, Holger, Urzhumtsev, Alexandre, Waller, Mark P, Afonine, Pavel V
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2020)
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2020)
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Journal Article
pH-Switchable Ampholytic Supramolecular Copolymers
Frisch, Hendrik, Unsleber, Jan Patrick, Lüdeker, David, Peterlechner, Martin, Brunklaus, Gunther, Waller, Mark, Besenius, Pol
Published in Angewandte Chemie International Edition (16.09.2013)
Published in Angewandte Chemie International Edition (16.09.2013)
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Journal Article
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Wang, Yaru, Kruse, Holger, Moriarty, Nigel W., Waller, Mark P., Afonine, Pavel V., Biczysko, Malgorzata
Published in Theoretical chemistry accounts (01.10.2023)
Published in Theoretical chemistry accounts (01.10.2023)
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Journal Article
Peptide-Based Carbohydrate Receptors
Rauschenberg, Melanie, Bandaru, Sateesh, Waller, Mark P., Ravoo, Bart Jan
Published in Chemistry : a European journal (03.03.2014)
Published in Chemistry : a European journal (03.03.2014)
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Journal Article
Investigating inclusion complexes using quantum chemical methods
Waller, Mark P, Kruse, Holger, Mück-Lichtenfeld, Christian, Grimme, Stefan
Published in Chemical Society reviews (01.01.2012)
Published in Chemical Society reviews (01.01.2012)
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Journal Article
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory
Waller, Mark P, Braun, Heiko, Hojdis, Nils, Bühl, Michael
Published in Journal of chemical theory and computation (01.11.2007)
Published in Journal of chemical theory and computation (01.11.2007)
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Journal Article
Q|R: quantum-based refinement
Zheng, Min, Reimers, Jeffrey R, Waller, Mark P, Afonine, Pavel V
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2017)
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2017)
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Journal Article
Toward more efficient density‐based adaptive QM/MM methods
Zheng, Min, Kuriappan, Jissy A., Waller, Mark P.
Published in International journal of quantum chemistry (15.03.2017)
Published in International journal of quantum chemistry (15.03.2017)
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Journal Article
Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair
Scharf, Philipp, Jash, Biswarup, Kuriappan, Jissy A., Waller, Mark P., Müller, Jens
Published in Chemistry : a European journal (04.01.2016)
Published in Chemistry : a European journal (04.01.2016)
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Journal Article