Publications
| ö | "Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant" Feher, V.A., Schiffer, J.M., Mermelstein, D.J., Mih, N., Pierce, L.C.T., McCammon, J.A., Amaro, R.E., Biophysical Journal, 2019, 116 (2), 205-214 | 2019 | |
| ö | "Inhibition of Acetyl-CoA Carboxylase by Phosphorylation or the Inhibitor ND-654 Suppresses Lipogenesis and Hepatocellular Carcinoma" Lally, J.S.V., Ghoshal, S., DePeralta, D.K., Moaven, O., Wei, L., Masia, R., Erstad, D.J., Fujiwara, N., Leong, V., Houde, V.P., Anagnostopoulos, A.E., Wang, A., Broadfield, L.A., Ford, R.J., Foster, R.A., Bates, J., Sun, H., Wang, T., Liu, H., Ray, A.S., Cell Metabolism, 2019, 29 (1), 174 | 2019 | |
| ö | "Using molecular simulation with high-temperature composites resins" Faiz Afzal, M.A., Sanders, J., Goldberg, A., Browning, A.R., Halls, M.D., International SAMPE Technical Conference, 2019, 2019-May, 1 | 2019 | |
| "Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions" Busch, M.; Simic, N.; Ahlberg, A., Phys. Chem. Chem. Phys., 2019, 21, 19342 | MS Jaguar | 2019 | |
| "Rapid Multiscale Computational Screening for OLED Host Materials" Sylvinson M. R., D.; Chen, H-F.; Martin, L. M.; Saris, P. J. G.; Thompson, M. E., ACS Appl. Mater. Interfaces, 2019, 11(5), 5276-5288 | 2019 | ||
| ö | "OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules" Roos, K.; Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Friesner, R.A.; Harder, E.D., J. Chem. Theory Comput., 2019, 1863–1874, | OPLS3e | 2019 |
| ö | "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, Preprint | Desmond, Glide, Induced Fit | 2019 |
| ö | "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 Press | Desmond, MS Jaguar | 2019 |
| "Adsorption properties of graphene towards the ephedrine - A frequently used molecule in sport" Armaković, S.; Armaković, S.; Tomić, B.T.; Pillai, R.R.; Panicker, C.Y., Comput. Theor. Chem., 2018, 1124 (15), 39-50 | Desmond, MS Jaguar | 2018 | |
| "Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity" Armaković, S.; Armaković, S.; Četojević-Simin D.; Šibul, F.; Abramović, B., Environ. Pollut., 2018, 233, 916-924 | Desmond, MS Jaguar | 2018 |
ö indicates papers (co)authored by Schrödinger scientist(s).