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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: topfer k. J Phys Chem B. 2024 Sep 20. doi: 10.1021/acs.jpcb.4c04100. Online ahead of print. J Phys Chem B. 2024. PMID: 39303207
SCN as a local probe of protein structural dynamics.
Aydin S, Salehi SM, Töpfer K, Meuwly M. Aydin S, et al. Among authors: topfer k. J Chem Phys. 2024 Aug 7;161(5):055101. doi: 10.1063/5.0216657. J Chem Phys. 2024. PMID: 39092954
The first HyDRA challenge for computational vibrational spectroscopy.
Fischer TL, Bödecker M, Schweer SM, Dupont J, Lepère V, Zehnacker-Rentien A, Suhm MA, Schröder B, Henkes T, Andrada DM, Balabin RM, Singh HK, Bhattacharyya HP, Sarma M, Käser S, Töpfer K, Vazquez-Salazar LI, Boittier ED, Meuwly M, Mandelli G, Lanzi C, Conte R, Ceotto M, Dietrich F, Cisternas V, Gnanasekaran R, Hippler M, Jarraya M, Hochlaf M, Viswanathan N, Nevolianis T, Rath G, Kopp WA, Leonhard K, Mata RA. Fischer TL, et al. Among authors: topfer k. Phys Chem Chem Phys. 2023 Aug 23;25(33):22089-22102. doi: 10.1039/d3cp01216f. Phys Chem Chem Phys. 2023. PMID: 37610422 Free article.
Hydration dynamics and IR spectroscopy of 4-fluorophenol.
Salehi SM, Käser S, Töpfer K, Diamantis P, Pfister R, Hamm P, Rothlisberger U, Meuwly M. Salehi SM, et al. Among authors: topfer k. Phys Chem Chem Phys. 2022 Nov 2;24(42):26046-26060. doi: 10.1039/d2cp02857c. Phys Chem Chem Phys. 2022. PMID: 36268728 Free PMC article.
37 results