Rational Design of Highly Selective Spleen Tyrosine Kinase Inhibitors von Lucas, Matthew C., Goldstein, David M., Hermann, Johannes C., Kuglstatter, Andreas, Liu, Wenjian, Luk, Kin Chun, Padilla, Fernando, Slade, Michelle, Villaseñor, Armando G., Wanner, Jutta, Xie, Wenwei, Zhang, Xiaohu, Liao, Cheng

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Structure-based activity prediction for an enzyme of unknown function von Hermann, Johannes C., Marti-Arbona, Ricardo, Fedorov, Alexander A., Fedorov, Elena, Almo, Steven C., Shoichet, Brian K., Raushel, Frank M.

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Targeted Kinase Selectivity from Kinase Profiling Data von Milletti, Francesca, Hermann, Johannes C

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Metal Impurities Cause False Positives in High-Throughput Screening Campaigns von Hermann, Johannes C, Chen, Yingsi, Wartchow, Charles, Menke, John, Gao, Lin, Gleason, Shelley K, Haynes, Nancy-Ellen, Scott, Nathan, Petersen, Ann, Gabriel, Stephen, Vu, Binh, George, Kelly M, Narayanan, Arjun, Li, Shirley H, Qian, Hong, Beatini, Nanda, Niu, Linghao, Gan, Qing-Fen

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3‑Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models von Soth, Michael, Hermann, Johannes C, Yee, Calvin, Alam, Muzaffar, Barnett, Jim W, Berry, Pamela, Browner, Michelle F, Frank, Karl, Frauchiger, Sandra, Harris, Seth, He, Yang, Hekmat-Nejad, Mohammad, Hendricks, Than, Henningsen, Robert, Hilgenkamp, Ramona, Ho, Hoangdung, Hoffman, Ann, Hsu, Pei-Yuan, Hu, Dong-Qing, Itano, Andrea, Jaime-Figueroa, Saul, Jahangir, Alam, Jin, Sue, Kuglstatter, Andreas, Kutach, Alan K, Liao, Cheng, Lynch, Stephen, Menke, John, Niu, Linghao, Patel, Vaishali, Railkar, Aruna, Roy, Douglas, Shao, Ada, Shaw, David, Steiner, Sandra, Sun, Yongliang, Tan, Seng-Lai, Wang, Sandra, Vu, Minh Diem

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Mechanisms of Antibiotic Resistance:  QM/MM Modeling of the Acylation Reaction of a Class A β-Lactamase with Benzylpenicillin von Hermann, Johannes C, Hensen, Christian, Ridder, Lars, Mulholland, Adrian J, Höltje, Hans-Dieter

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High Level QM/MM Modeling of the Formation of the Tetrahedral Intermediate in the Acylation of Wild Type and K73A Mutant TEM-1 Class A β-Lactamase von Hermann, Johannes C, Pradon, Juliette, Harvey, Jeremy N, Mulholland, Adrian J

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Predicting Substrates by Docking High-Energy Intermediates to Enzyme Structures von Hermann, Johannes C, Ghanem, Eman, Li, Yingchun, Raushel, Frank M, Irwin, John J, Shoichet, Brian K

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Pyrrolopyrazines as Selective Spleen Tyrosine Kinase Inhibitors von Padilla, Fernando, Bhagirath, Niala, Chen, Shaoqing, Chiao, Eric, Goldstein, David M, Hermann, Johannes C, Hsu, Jonathan, Kennedy-Smith, Joshua J, Kuglstatter, Andreas, Liao, Cheng, Liu, Wenjian, Lowrie, Lee E, Luk, Kin Chun, Lynch, Stephen M, Menke, John, Niu, Linghao, Owens, Timothy D, O-Yang, Counde, Railkar, Aruna, Schoenfeld, Ryan C, Slade, Michelle, Steiner, Sandra, Tan, Yun-Chou, Villaseñor, Armando G, Wang, Ce, Wanner, Jutta, Xie, Wenwei, Xu, Daigen, Zhang, Xiaohu, Zhou, Mingyan, Lucas, Matthew C

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Using Ovality to Predict Nonmutagenic, Orally Efficacious Pyridazine Amides as Cell Specific Spleen Tyrosine Kinase Inhibitors von Lucas, Matthew C, Bhagirath, Niala, Chiao, Eric, Goldstein, David M, Hermann, Johannes C, Hsu, Pei-Yuan, Kirchner, Stephan, Kennedy-Smith, Joshua J, Kuglstatter, Andreas, Lukacs, Christine, Menke, John, Niu, Linghao, Padilla, Fernando, Peng, Ying, Polonchuk, Liudmila, Railkar, Aruna, Slade, Michelle, Soth, Michael, Xu, Daigen, Yadava, Preeti, Yee, Calvin, Zhou, Mingyan, Liao, Cheng

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Strategic use of conformational bias and structure based design to identify potent JAK3 inhibitors with improved selectivity against the JAK family and the kinome von Lynch, Stephen M., DeVicente, Javier, Hermann, Johannes C., Jaime-Figueroa, Saul, Jin, Sue, Kuglstatter, Andreas, Li, Hongju, Lovey, Allen, Menke, John, Niu, Linghao, Patel, Vaishali, Roy, Douglas, Soth, Michael, Steiner, Sandra, Tivitmahaisoon, Parcharee, Vu, Minh Diem, Yee, Calvin

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Scaffold hopping towards potent and selective JAK3 inhibitors: Discovery of novel C-5 substituted pyrrolopyrazines von de Vicente, Javier, Lemoine, Remy, Bartlett, Mark, Hermann, Johannes C., Hekmat-Nejad, Mohammad, Henningsen, Robert, Jin, Sue, Kuglstatter, Andreas, Li, Hongju, Lovey, Allen J., Menke, John, Niu, Linghao, Patel, Vaishali, Petersen, Ann, Setti, Lina, Shao, Ada, Tivitmahaisoon, Parcharee, Vu, Minh Diem, Soth, Michael

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Quantitative chemical proteomics profiling differentiates erlotinib from gefitinib in EGFR wild-type non-small cell lung carcinoma cell lines von Augustin, Angélique, Lamerz, Jens, Meistermann, Hélène, Golling, Sabrina, Scheiblich, Stefan, Hermann, Johannes C, Duchateau-Nguyen, Guillemette, Tzouros, Manuel, Avila, David W, Langen, Hanno, Essioux, Laurent, Klughammer, Barbara

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A Combined QM/MM Approach to Protein−Ligand Interactions:  Polarization Effects of the HIV-1 Protease on Selected High Affinity Inhibitors von Hensen, Christian, Hermann, Johannes C, Nam, Kwangho, Ma, Shuhua, Gao, Jiali, Höltje, Hans-Dieter

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Resolution of Chiral Phosphate, Phosphonate, and Phosphinate Esters by an Enantioselective Enzyme Library von Nowlan, Charity, Li, Yingchun, Hermann, Johannes C, Evans, Timothy, Carpenter, Joseph, Ghanem, Eman, Shoichet, Brian K, Raushel, Frank M

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Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors von de Vicente, Javier, Tivitmahaisoon, Parcharee, Berry, Pamela, Bolin, David R, Carvajal, Daisy, He, Wei, Huang, Kuo-Sen, Janson, Cheryl, Liang, Lena, Lukacs, Christine, Petersen, Ann, Qian, Hong, Yi, Lin, Zhuang, Yong, Hermann, Johannes C

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QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation von Lodola, Alessio, Mor, Marco, Hermann, Johannes C, Tarzia, Giorgio, Piomelli, Daniele, Mulholland, Adrian J

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Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): Kinase profiling guided optimization of a 1,2,3-benzotriazole lead von Palmer, Wylie S., Alam, Muzaffar, Arzeno, Humberto B., Chang, Kung-Ching, Dunn, James P., Goldstein, David M., Gong, Leyi, Goyal, Bindu, Hermann, Johannes C., Hogg, J. Heather, Hsieh, Gary, Jahangir, Alam, Janson, Cheryl, Jin, Sue, Ursula Kammlott, R., Kuglstatter, Andreas, Lukacs, Christine, Michoud, Christophe, Niu, Linghao, Reuter, Deborah C., Shao, Ada, Silva, Tania, Trejo-Martin, Teresa A., Stein, Karin, Tan, Yun-Chou, Tivitmahaisoon, Parcharee, Tran, Patricia, Wagner, Paul, Weller, Paul, Wu, Shao-Yong

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Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase von Hermann, Johannes C, Ridder, Lars, Höltje, Hans-Dieter, Mulholland, Adrian J

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Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction von Ranaghan, Kara E, Ridder, Lars, Szefczyk, Borys, Sokalski, W Andrzej, Hermann, Johannes C, Mulholland, Adrian J

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