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· publication by Schrödinger author
·GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, M.J.; van Zundert, G.C.P.; Borrelli, K.; Skiniotis, S.
bioRxiv, 2019, 750778, PreprintView
Small Molecule Drug Discovery
Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions
Busch, M.; Simic, N.; Ahlberg, A.
Phys. Chem. Chem. Phys., 2019, 21, 19342View
Materials Science
·Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters
Lionetti, D.; Suseno, S.; Tsui, E. Y.; Lu, L.; Stich, T. A.; Carsch, K. M.; Nielsen, R. J.; Goddard, W. A.; Britt, R. D.; Agapie, T.
Inorg. Chem., 2019, 58(4), 2336-2345View
Materials Science
Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices
Jeong, C.; Coburn, C.; Idris, M.; Li, Y.; Djurovich, P. I.; Thompson, M. E.; Forrest, S. R.
Organic Electronics, 2019, 64, 15-21View
Materials Science
·Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, G.; Albanese, S. K.; Xie, W.; Kazansky, Y.; Worroll, D. et al.
Nature Communications, 2019, 10, 2691 (2019)View
Small Molecule Drug Discovery
·Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model
Goldberg, A; Kwak, S; Hall, M.D.;.Matsuzawa, N.N.; Sasago, M; Arai, H; Fujii, E
Org. Electron., 2019, 105571, In PressView
Materials Science
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882View
Materials Science
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Wagner, V.; Jantz, L.; Briem, H.; Sommer, K.; Rarey, M.; Christ, C.
ChemMedChem, 2018, 12, 1866-1872View
Small Molecule Drug Discovery
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions
Kuenemann, M.A.; Fourches, D.
Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138View
Small Molecule Drug Discovery
H-Mediated Magnetic Interactions between Layers in a 2D MnII–Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations
Gillon, B.; Hammerschmied, A.; Gukasov, A.; Cousson, A.; Cauchy, T.; Ruiz, E.; Schlueter, J. A.; Manson, J. L.
Eur. J. Inorg. Chem., 2018, 3-4, 278–288View