עקוב אחר
Mark P Waller
Mark P Waller
Pending.AI
כתובת אימייל מאומתת בדומיין pending.ai - דף הבית
כותרת
צוטט על ידי
צוטט על ידי
שנה
Planning chemical syntheses with deep neural networks and symbolic AI‏
MHS Segler, M Preuss, MP Waller‏
Nature 555 (7698), 604-610, 2018‏
18842018
Generating focused molecule libraries for drug discovery with recurrent neural networks‏
MHS Segler, T Kogej, C Tyrchan, MP Waller‏
ACS central science 4 (1), 120-131, 2018‏
16282018
Neural‐symbolic machine learning for retrosynthesis and reaction prediction‏
MHS Segler, MP Waller‏
Chemistry–A European Journal 23 (25), 5966-5971, 2017‏
6102017
Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases‏
MP Waller, A Robertazzi, JA Platts, DE Hibbs, PA Williams‏
Journal of computational chemistry 27 (4), 491-504, 2006‏
2782006
Modelling chemical reasoning to predict and invent reactions‏
MHS Segler, MP Waller‏
Chemistry–A European Journal 23 (25), 6118-6128, 2017‏
2202017
Geometries of second-row transition-metal complexes from density-functional theory‏
MP Waller, H Braun, N Hojdis, M Bühl‏
Journal of chemical theory and computation 3 (6), 2234-2242, 2007‏
2082007
Cholesterol effect on the dipole potential of lipid membranes‏
T Starke-Peterkovic, N Turner, MF Vitha, MP Waller, DE Hibbs, RJ Clarke‏
Biophysical journal 90 (11), 4060-4070, 2006‏
1772006
pH-Switchable ampholytic supramolecular copolymers.‏
H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ...‏
Angewandte Chemie International Edition 52 (38), 2013‏
1432013
51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase‏
MP Waller, M Bühl, KR Geethalakshmi, D Wang, W Thiel‏
Chemistry–A European Journal 13 (17), 4723-4732, 2007‏
1032007
Adaptive quantum mechanics/molecular mechanics methods‏
M Zheng, MP Waller‏
Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (4), 369-385, 2016‏
722016
Investigating inclusion complexes using quantum chemical methods‏
MP Waller, H Kruse, C Mueck-Lichtenfeld, S Grimme‏
Chemical Society Reviews 41 (8), 3119-3128, 2012‏
682012
A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs‏
S Kumbhar, S Johannsen, RKO Sigel, MP Waller, J Müller‏
Journal of inorganic biochemistry 127, 203-210, 2013‏
672013
Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile‏
DE Hibbs, J Overgaard, JA Platts, MP Waller, MB Hursthouse‏
The Journal of Physical Chemistry B 108 (11), 3663-3672, 2004‏
642004
A density‐based adaptive quantum mechanical/molecular mechanical method‏
MP Waller, S Kumbhar, J Yang‏
ChemPhysChem 15 (15), 3218-3225, 2014‏
622014
Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin–nanodiamond inclusion complexes‏
J Voskuhl, M Waller, S Bandaru, BA Tkachenko, C Fregonese, ...‏
Organic & Biomolecular Chemistry 10 (23), 4524-4530, 2012‏
622012
ChemPreview: an augmented reality-based molecular interface‏
M Zheng, MP Waller‏
Journal of Molecular Graphics and Modelling 73, 18-23, 2017‏
602017
51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases‏
KR Geethalakshmi, MP Waller, W Thiel, M Bühl‏
The Journal of Physical Chemistry B 113 (13), 4456-4465, 2009‏
512009
Peptide‐based carbohydrate receptors‏
M Rauschenberg, S Bandaru, MP Waller, BJ Ravoo‏
Chemistry–A European Journal 20 (10), 2770-2782, 2014‏
482014
Towards" alphachem": Chemical synthesis planning with tree search and deep neural network policies‏
M Segler, M Preuß, MP Waller‏
arXiv preprint arXiv:1702.00020, 2017‏
472017
pH response and molecular recognition in a low molecular weight peptide hydrogel‏
SC Lange, J Unsleber, P Drücker, HJ Galla, MP Waller, BJ Ravoo‏
Organic & biomolecular chemistry 13 (2), 561-569, 2015‏
442015
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מאמרים 1–20