Publication List

ID Title Image Authors Pub Year Journal Issue Pages
35 Modelling Chemcial Reasoning to Predict and Invent Reactions Marwin H. S. Segler and Mark P. Waller 2016 Chem. Eur. J. DOI: chem.201604556 -
34 Adaptive QM/MM Methods Min Zheng and Mark P. Waller 2016 WIREs Comput. Mol. Sci. 6 369–385
33 Sequence-Dependent Duplex Stabilization of a Metal-Mediated Based Pair. Phillip Scharf, Biswarup Jash, Jissy A. Kuriappan, Mark P. Waller, Jens Müller 2016 Chem. Eur. J. 22 295-301
32 Cooperativity in Bimetallic Glutathione Complexes. Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark P. Waller 2016 J. Mol. Graph. Model. 62 1-10
31 New matrix metalloproteinase inhibitors based on c-fluorinated a-aminocarboxylic and a-aminohydroxamic acids. Malte Behrends, Stefan Wagner, Klaus Kopka, Otmar Schober, Michael Schäfers, Sadhana Kumbhar, Mark P. Waller , Günter Haufe 2015 Bioorg. Med. Chem. 23 3809-3818
30 pH response and molecular recognition in a low molecular weight peptide hydrogel Stefanie C. Lange, Jan Unsleber, Patrik Druuecker, Hans-Joachim Galla, Mark P. Waller, Bart Jan Ravoo 2015 Org. Biomol. Chem. 13 561-569
29 Peptide Based Carbohydrate Receptors Melanie Rauschenberg, Sateesh Bandaru, Mark Waller, Bart Jan Ravoo 2014 Chem. Eur. J. 20 2779-2782
28 A Density Based Adaptive QM/MM Method Mark P. Waller, Sadhana Kumbhar, Jack Yang 2014 ChemPhysChem 15 3218–3225
27 A Hybrid Metaheuristic Approach for Non-Local Optimization of Molecular Systems Thomas Dresselhaus, Jack Yang, Sadhana Kumbhar, Mark P. Waller 2013 J. Chem. Theory Comput., 9 2137–2149
26 A Systematic Approach to Identify Cooperatively Bound Homotrimers Jack Yang, Mark P. Waller 2013 J. Phys. Chem A. 117 174−182
25 JACOB: An Enterprise Framework for Computational Chemistry Thomas Dresselhaus, Jack Yang, Mark Waller 2013 J. Comput. Chem. 34 1420-1428
24 A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs Sadhana Kumbhar, Silke Johannsen, Roland Sigel, Mark Waller, Jens Mueller 2013 J. Inorg. Biochem. 127 203– 210
23 Naturally and synthetically linked lys48 diubiquitin: a QM/MM study Thomas Dresselhaus, Nadine Weikart, Henning Mootz, Mark Waller 2013 RSC Advances 3 16122-16129
22 pH-Switchable Ampholytic Supramolecular Co-Polymers Hendrik Frisch, Jan Unsleber, David Luedeker, Martin Peterlechner, Gunther Brunklaus, Mark Waller, Pol Besenius 2013 Angew. Chem. Int. Ed. 52 10097 –10101
21 Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries. Sadhana Kumbhar, Frank D. Fischer, Mark P. Waller 2012 J. Chem. Inf. Model. 52 93-98
20 Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin nanodiamond inclusion complexes Jens Voskuhl, Mark Waller , Sateesh Bandaru, Boryslav A. Tkachenko, Carlo Fregonese, Birgit Wibbeling, Peter R. Schreiner and Bart Jan Ravoo 2012 Org. Biomol. Chem. 10 4524-4530
19 Revealing noncovalent interactions in quantum crystallography: Taurine revisited. Jack Yang, Mark P. Waller 2012 J. Comput. Chem. 34 466–470
18 JACOB: A Dynamic Database for Computational Chemistry Benchmarking Jack Yang, Mark P. Waller 2012 J. Chem. Inf. Model. 52 3255-3262
17 Investigating inclusion complexes using quantum chemical method. Mark P. Waller, Holger Kruse, Christian Mück-Lichtenfeld and Stefan Grimme 2012 Chem. Soc. Rev. 41 3119-3128
16 Weak Intermolecular Interactions: A Supermolecular Approach. Mark P. Waller, Stefan Grimme 2012 Handbook of Computational Chemistry / Leszczynski, Jerzy, editor(s). Berlin Heidelberg : Springer-Verlag. 443-466
15 51V NMR chemical shifts calculated from QM/MM models of Peroxo-forms of Vanadium Haloperoxidases. K. R. Geethalakshmi, Mark P. Waller, Walter Thiel, Michael Buehl 2009 J. Phys. Chem. B 13 4456–4465
14 51V NMR Chemical Shifts from Quantum-Mechanical/Molecular-Mechanical Models of Vanadium Bromoperoxidase Mark P. Waller, K. R. Geethalakshmi, Michael Buehl 2008 J. Phys. Chem. B 112 5813-5823
13 Experimental and theoretical charge density distribution of two ternary Co(III) complexes of aromatic acids Jacob Overgaard, Mark P. Waller, Ross Piltz, James A. Platts Paul Emseis, Peter A. Williams, Peter Leverett, David E. Hibbs. 2007 J. Phys. Chem. A, 111 10123–10133
12 The Presumption of Innocence? A DFT-Directed Verdict on Oxidized Amavadin and Vanadium Catecholate Complexes. K. R. Geethalakshmi, Mark P. Waller, and Michael Buehl 2007 Inorg. Chem. 46 11297−11307
11 Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory. Mark P. Waller, Heiko Braun, Nils Hojdis, Michael Buehl, 2007 J. Chem. Theory Comput. 3 2234-2242
10 Vibrational Corrections to Geometries of Transition Metal Complexes from Density Functional Theory Mark P. Waller, Michael Buehl, 2007 J. Comp. Chem. 28 1531-1537
9 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase. Mark P. Waller, Michael Buehl, K. R. Geethalakshmi, Dongqi Wang, and Walter Thiel 2007 Chem. Eur. J. 13 4723–4732
8 Cholesterol increases the dipole potential of lipid membranes via its intrinsic dipole moment. Thomas Starke-Peterkovic, Nigel Turner,Mark F. Vitha, Mark P. Waller, David E. Hibbs,Ronald J. Clarke 2006 Biophys. J. 90 4060-4070
7 Use of DFT for prediction of π-stacking interactions: Applications to benzenes, pyridines, and DNA bases. Mark P. Waller, Arturo Robertazzi, David E. Hibbs, Peter A. Williams, Jamie A. Platts 2006 J. Comput. Chem. 27 491-504
6 Novel Properties from Experimental Charge Densities: An Application to the Zwitterionic Neurotransmitter Taurine Mark P. Waller, Sian T. Howard, James A. Platts, Ross O. Piltz, David J. Willock, David E. Hibbs, 2006 Chem. Eur. J. 12 7603–7614.
5 A new orbital-based-method for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone. David E. Hibbs, Sian T. Howard, Jeremy Huke, Mark P. Waller 2005 Phys. Chem. Chem. Phys. 7 1772-1778
4 Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile. David E. Hibbs, Jacob Overgaard, James A. Platts, Mark P. Waller, Michael B. Hursthouse 2004 J. Phys. Chem. B 108 3663-3672
3 Experimental and theoretical charge distribution in (Z)-N-methyl-C-phenylnitrone. David E. Hibbs, Jane R. Hanrahan, Micahel B. Hursthouse, David W. Knight, Jacob Overgaard, Peter O. Turner, Ross O. Piltz, Mark P. Waller 2003 Organic & Biomolecular Chemistry 1 1034-1040
2 Flavone Mark P. Waller, David E. Hibbs, Jacob Overgaard, Jane R. Hanrahan, Trevor W. Hambley 2003 Acta Cryst., Section E: Structure Reports E59 767-768
1 Influence of crystal effects on molecular charge densities in a study of 9-ethynyl-9-fluorenol. Jacob Overgaard, Mark P. Waller, James A. Platts, David E. Hibbs 2003 J. Phys. Chem. A 107 11201-11208