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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. Among authors: brooks cl 3rd. 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.
Identifying Artifacts from Large Library Docking.
Wu Y, Liu F, Glenn I, Fonseca-Valencia K, Paris L, Xiong Y, Jerome SV, Brooks CL 3rd, Shoichet BK. Wu Y, et al. Among authors: brooks cl 3rd. J Med Chem. 2024 Sep 26;67(18):16796-16806. doi: 10.1021/acs.jmedchem.4c01632. Epub 2024 Sep 10. J Med Chem. 2024. PMID: 39255340
How to Sample Dozens of Substitutions per Site with λ Dynamics.
Hayes RL, Cervantes LF, Abad Santos JC, Samadi A, Vilseck JZ, Brooks CL 3rd. Hayes RL, et al. Among authors: brooks cl 3rd. J Chem Theory Comput. 2024 Jul 23;20(14):6098-6110. doi: 10.1021/acs.jctc.4c00514. Epub 2024 Jul 8. J Chem Theory Comput. 2024. PMID: 38976796 Free PMC article.
322 results