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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.
Cárdenas G, Lucia-Tamudo J, Mateo-delaFuente H, Palmisano VF, Anguita-Ortiz N, Ruano L, Pérez-Barcia Á, Díaz-Tendero S, Mandado M, Nogueira JJ. Cárdenas G, et al. Among authors: nogueira jj. J Comput Chem. 2023 Feb 5;44(4):516-533. doi: 10.1002/jcc.27018. Epub 2022 Dec 12. J Comput Chem. 2023. PMID: 36507763 Free PMC article.
Membrane Permeation of Psychedelic Tryptamines by Dynamic Simulations.
Palmisano VF, Agnorelli C, Fagiolini A, Erritzoe D, Nutt D, Faraji S, Nogueira JJ. Palmisano VF, et al. Among authors: nogueira jj. Biochemistry. 2024 Feb 7;63(4):419-28. doi: 10.1021/acs.biochem.3c00598. Online ahead of print. Biochemistry. 2024. PMID: 38324395 Free PMC article.
50 results