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Page 1
Computer-Aided Drug Design: An Update.
Yu W, Weber DJ, MacKerell AD Jr. Yu W, et al. Methods Mol Biol. 2023;2601:123-152. doi: 10.1007/978-1-0716-2855-3_7. Methods Mol Biol. 2023. PMID: 36445582 Free PMC article.
Biomolecular dynamics in the 21st century.
Brooks CL 3rd, MacKerell AD Jr, Post CB, Nilsson L. Brooks CL 3rd, et al. Biochim Biophys Acta Gen Subj. 2024 Feb;1868(2):130534. doi: 10.1016/j.bbagen.2023.130534. Epub 2023 Dec 6. Biochim Biophys Acta Gen Subj. 2024. PMID: 38065235 Free article. Review.
Dendritic Cell-Mediated Cross-Priming by a Bispecific Neutralizing Antibody Boosts Cytotoxic T Cell Responses and Protects Mice against SARS-CoV-2.
Lázaro-Gorines R, Pérez P, Heras-Murillo I, Adán-Barrientos I, Albericio G, Astorgano D, Flores S, Luczkowiak J, Labiod N, Harwood SL, Segura-Tudela A, Rubio-Pérez L, Nugraha Y, Shang X, Li Y, Alfonso C, Adipietro KA, Abeyawardhane DL, Navarro R, Compte M, Yu W, MacKerell AD Jr, Sanz L, Weber DJ, Blanco FJ, Esteban M, Pozharski E, Godoy-Ruiz R, Muñoz IG, Delgado R, Sancho D, García-Arriaza J, Álvarez-Vallina L. Lázaro-Gorines R, et al. Adv Sci (Weinh). 2023 Dec;10(34):e2304818. doi: 10.1002/advs.202304818. Epub 2023 Oct 20. Adv Sci (Weinh). 2023. PMID: 37863812 Free PMC article.
Preserving the Integrity of Empirical Force Fields.
Orr AA, Sharif S, Wang J, MacKerell AD Jr. Orr AA, et al. J Chem Inf Model. 2022 Aug 22;62(16):3825-3831. doi: 10.1021/acs.jcim.2c00615. Epub 2022 Aug 2. J Chem Inf Model. 2022. PMID: 35917398 Free PMC article.
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
Hwang W, Austin SL, Blondel A, Boittier ED, Boresch S, Buck M, Buckner J, Caflisch A, Chang HT, Cheng X, Choi YK, Chu JW, Crowley MF, Cui Q, Damjanovic A, Deng Y, Devereux M, Ding X, Feig MF, Gao J, Glowacki DR, Gonzales JE 2nd, Hamaneh MB, Harder ED, Hayes RL, Huang J, Huang Y, Hudson PS, Im W, Islam SM, Jiang W, Jones MR, Käser S, Kearns FL, Kern NR, Klauda JB, Lazaridis T, Lee J, Lemkul JA, Liu X, Luo Y, MacKerell AD Jr, Major DT, Meuwly M, Nam K, Nilsson L, Ovchinnikov V, Paci E, Park S, Pastor RW, Pittman AR, Post CB, Prasad S, Pu J, Qi Y, Rathinavelan T, Roe DR, Roux B, Rowley CN, Shen J, Simmonett AC, Sodt AJ, Töpfer K, Upadhyay M, van der Vaart A, Vazquez-Salazar LI, Venable RM, Warrensford LC, Woodcock HL, Wu Y, Brooks CL 3rd, Brooks BR, Karplus M. Hwang W, et al. J Phys Chem B. 2024 Oct 17;128(41):9976-10042. doi: 10.1021/acs.jpcb.4c04100. Epub 2024 Sep 20. J Phys Chem B. 2024. PMID: 39303207 Free PMC article. Review.
Additive CHARMM36 Force Field for Nonstandard Amino Acids.
Croitoru A, Park SJ, Kumar A, Lee J, Im W, MacKerell AD Jr, Aleksandrov A. Croitoru A, et al. J Chem Theory Comput. 2021 Jun 8;17(6):3554-3570. doi: 10.1021/acs.jctc.1c00254. Epub 2021 May 19. J Chem Theory Comput. 2021. PMID: 34009984 Free PMC article.
76 results