Novel Directions in Free Energy Methods and Applications
Armacost, Kira A, Riniker, Sereina, Cournia, Zoe
Published in Journal of chemical information and modeling (27.01.2020)
Published in Journal of chemical information and modeling (27.01.2020)
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Journal Article
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
Soteras Gutiérrez, Ignacio, Lin, Fang-Yu, Vanommeslaeghe, Kenno, Lemkul, Justin A., Armacost, Kira A., Brooks, Charles L., MacKerell, Alexander D.
Published in Bioorganic & medicinal chemistry (15.10.2016)
Published in Bioorganic & medicinal chemistry (15.10.2016)
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Journal Article
Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation
Hong, Chuan, Byrne, Noel J., Zamlynny, Beata, Tummala, Srivanya, Xiao, Li, Shipman, Jennifer M., Partridge, Andrea T., Minnick, Christina, Breslin, Michael J., Rudd, Michael T., Stachel, Shawn J., Rada, Vanessa L., Kern, Jeffrey C., Armacost, Kira A., Hollingsworth, Scott A., O’Brien, Julie A., Hall, Dawn L., McDonald, Terrence P., Strickland, Corey, Brooun, Alexei, Soisson, Stephen M., Hollenstein, Kaspar
Published in Nature communications (05.02.2021)
Published in Nature communications (05.02.2021)
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Journal Article
Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase
Hayes, Robert P., Heo, Mee Ra, Mason, Mark, Reid, John, Burlein, Christine, Armacost, Kira A., Tellers, David M., Raheem, Izzat, Shaw, Anthony W., Murray, Edward, McKenna, Philip M., Abeywickrema, Pravien, Sharma, Sujata, Soisson, Stephen M., Klein, Daniel
Published in Nature communications (24.05.2021)
Published in Nature communications (24.05.2021)
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Journal Article
Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2)
Won, Sang Joon, Davda, Dahvid, Labby, Kristin J, Hwang, Sin Ye, Pricer, Rachel, Majmudar, Jaimeen D, Armacost, Kira A, Rodriguez, Laura A, Rodriguez, Christina L, Chong, Fei San, Torossian, Kristopher A, Palakurthi, Jasmine, Hur, Edward S, Meagher, Jennifer L, Brooks, Charles L, Stuckey, Jeanne A, Martin, Brent R
Published in ACS chemical biology (16.12.2016)
Published in ACS chemical biology (16.12.2016)
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Journal Article
Exploring Novel Directions in Free Energy Calculations
Armacost, Kira A, Riniker, Sereina, Cournia, Zoe
Published in Journal of chemical information and modeling (23.11.2020)
Published in Journal of chemical information and modeling (23.11.2020)
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Journal Article
Women Make COMP: Mentoring the Next Generation of Women in Computational Chemistry
Palermo, Giulia, Armacost, Kira A, Nagan, Maria C
Published in Journal of chemical information and modeling (28.10.2019)
Published in Journal of chemical information and modeling (28.10.2019)
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Journal Article
Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences
Chen, Emile P., Bondi, Robert W., Zhang, Carolyn, Price, Daniel J., Ho, Ming-Hsun, Armacost, Kira A., DeMartino, Michael P.
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Journal Article
Discovery of Broad-Spectrum Herpes Antiviral Oxazolidinone Amide Derivatives and Their Structure–Activity Relationships
Plotkin, Michael A., Labroli, Marc, Schubert, Jeffrey, Shaw, Anthony, Schlegel, Kelly-Ann S., Berger, Richard, Cooke, Andrew J., Hayes, Robert P., Armacost, Kira A., Kinek, Keith, Krosky, Paula, Burlein, Christine, Meng, Shi, DiNunzio, Edward, Murray, Edward M., Agrawal, Sony, Madeira, Maria, Flattery, Amy, Yao, Huifang, Leithead, Andrew, Rose, William A, Cox, Christopher, Tellers, David M., McKenna, Philip M., Raheem, Izzat
Published in ACS medicinal chemistry letters (08.08.2024)
Published in ACS medicinal chemistry letters (08.08.2024)
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Journal Article
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort
Gao, Ying-Duo, Hu, Yuan, Crespo, Alejandro, Wang, Deping, Armacost, Kira A., Fells, James I., Fradera, Xavier, Wang, Hongwu, Wang, Huijun, Sherborne, Brad, Verras, Andreas, Peng, Zhengwei
Published in Journal of computer-aided molecular design (2018)
Published in Journal of computer-aided molecular design (2018)
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Journal Article
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016
Fradera, Xavier, Verras, Andreas, Hu, Yuan, Wang, Deping, Wang, Hongwu, Fells, James I., Armacost, Kira A., Crespo, Alejandro, Sherborne, Brad, Wang, Huijun, Peng, Zhengwei, Gao, Ying-Duo
Published in Journal of computer-aided molecular design (2018)
Published in Journal of computer-aided molecular design (2018)
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Journal Article
마크로시클릭 우레아 오렉신 수용체 효능제
LIU JIAN, MANLEY PETER J, CHIRIAC MARIA IRINA, RADA VANESSA L, XIAO DONG, KERN JEFFREY C, RUDD MICHAEL T, HURZY DANIELLE M, WU ZHE, ARMACOST KIRA A, STUMP CRAIG A
Year of Publication 07.07.2023
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Year of Publication 07.07.2023
Patent
UREA OREXIN RECEPTOR AGONISTS
Liu, Jian, Nantermet, Philippe, Rudd, Michael T, Armacost, Kira A, Chiriac, Maria Irina, Kern, Jeffrey C, Rada, Vanessa L, Manley, Peter J, Stump, Craig A, Hurzy, Danielle M
Year of Publication 28.03.2024
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Year of Publication 28.03.2024
Patent
AMIDO-SUBSTITUTED HETEROCYCLIC COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF HERPES VIRUSES
HAYES, Robert, Patrick, LABROLI, Marc, A, ARMACOST, Kira, A, SCHUBERT, Jeffrey, W, COOKE, Andrew, John, TELLERS, David, M, PLOTKIN, Michael, Aaron, RAHEEM, Izzat, Tiedje
Year of Publication 29.11.2023
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Year of Publication 29.11.2023
Patent