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AQuaRef: Machine learning accelerated quantum refinement of protein structures.
Zubatyuk R, Biczysko M, Ranasinghe K, Moriarty NW, Gokcan H, Kruse H, Poon BK, Adams PD, Waller MP, Roitberg AE, Isayev O, Afonine PV. Zubatyuk R, et al. Among authors: roitberg ae. bioRxiv [Preprint]. 2024 Jul 21:2024.07.21.604493. doi: 10.1101/2024.07.21.604493. bioRxiv. 2024. PMID: 39071315 Free PMC article. Preprint.
Machine Learning of Reactive Potentials.
Yang Y, Zhang S, Ranasinghe KD, Isayev O, Roitberg AE. Yang Y, et al. Among authors: roitberg ae. Annu Rev Phys Chem. 2024 Jun;75(1):371-395. doi: 10.1146/annurev-physchem-062123-024417. Annu Rev Phys Chem. 2024. PMID: 38941524 Free article. Review.
AmberTools.
Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: roitberg a. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.
Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity.
Kearney SE, Gangano AJ, Barrus DG, Rehrauer KJ, Reid TR, Navaratne PV, Tracy EK, Roitberg A, Ghiviriga I, Cunningham CW, Gamage T, Grenning AJ. Kearney SE, et al. Among authors: roitberg a. J Am Chem Soc. 2023 Jun 28;145(25):13581-13591. doi: 10.1021/jacs.3c00129. Epub 2023 Jun 14. J Am Chem Soc. 2023. PMID: 37314891 Free PMC article.
First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival.
Guijarro MV, Kellish PC, Dib PE, Paciaroni NG, Nawab A, Andring J, Kulemina L, Borrero NV, Modenutti C, Feely M, Nasri E, Seifert RP, Luo X, Bennett RL, Shabashvili D, Licht JD, McKenna R, Roitberg A, Huigens RW 3rd, Kaye FJ, Zajac-Kaye M. Guijarro MV, et al. Among authors: roitberg a. JCI Insight. 2023 Apr 25;8(10):e158798. doi: 10.1172/jci.insight.158798. JCI Insight. 2023. PMID: 37097751 Free PMC article.
153 results