المؤلفون: Furui, Kairi, Ohue, Masahito

المصدر: 2023 Congress in Computer Science, Computer Engineering, & Applied Computing (CSCE) CSCE Computer Science, Computer Engineering, & Applied Computing (CSCE), 2023 Congress in. :2126-2132 Jul, 2023

Relation: 2023 Congress in Computer Science, Computer Engineering, & Applied Computing (CSCE)

المؤلفون: Furui, Kairi, Ohue, Masahito^{Aff1, IDs1122702406006y_cor2}

المصدر: The Journal of Supercomputing: An International Journal of High-Performance Computer Design, Analysis, and Use. 80(10):14417-14432

المؤلفون: Hongze Fu, Yinbang Zhu, Qu Chen

المصدر: Frontiers in Physics, Vol 12 (2024)

مصطلحات موضوعية: MM/PBSA, free energy perturbation (FEP), thermodynamic integration, Bennett acceptance ratio (BAR), umbrella sampling (US), Jarzynski equality, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphy.2024.1469515/full; https://doaj.org/toc/2296-424X

URL الوصول: https://doaj.org/article/a7db51c25e0148bea61df6e0d74922cd

المؤلفون: Zhu, Kai^{Aff1, IDs10822022004670_cor1}, Li, Cui, Wu, Kingsley Y., Mohr, Christopher, Li, Xun, Lanman, Brian

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 36(8):591-604

المؤلفون: Jespers, Willem, Verdon, Gregory, Azuaje, Jhonny, Majellaro, Maria, Keränen, Henrik, 1983, Garcia-Mera, Xerardo, Congreve, Miles, Deflorian, Francesca, de Graaf, Chris, Zhukov, Andrei, Dore, Andrew S., Mason, Jonathan S., Åqvist, Johan, Cooke, Robert M., Sotelo, Eddy, Gutiérrez-de-Terán, Hugo

المصدر: Angewandte Chemie International Edition. 59(38):16536-16543

مصطلحات موضوعية: adenosine receptors, biophysical mapping (BPM), free energy perturbation (FEP), G protein-coupled receptor (GPCR)

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-439264
https://doi.org/10.1002/anie.202003788

المؤلفون: Shan Sun, David J. Huggins

المصدر: Frontiers in Molecular Biosciences, Vol 9 (2022)

مصطلحات موضوعية: forcefield, relative binding free energy, free energy perturbation (FEP), OpenMM, validation, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2022.972162/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/77a259d51f0d4f58a1b40654b7d2a2f1

المؤلفون: Vasile, Silvana, Hallberg, Anders, 1945, Sallander, Jessica, Hallberg, Mathias, 1971, Åqvist, Johan, Gutiérrez-de-Terán, Hugo

المصدر: eSSENCE – An eScience Collaboration Biomolecules. 10(4)

مصطلحات موضوعية: angiotensin, AT2R agonist, free energy perturbation (FEP), G-protein coupled receptor (GPCR), molecular dynamics (MD), peptidomimetics

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-395742
https://doi.org/10.3390/biom10040649
https://uu.diva-portal.org/smash/get/diva2:1365132/FULLTEXT01.pdf

المؤلفون: Sudarsana Reddy Vanga, Johan Åqvist, Anders Hallberg, Hugo Gutiérrez-de-Terán

المصدر: Frontiers in Molecular Biosciences, Vol 8 (2021)

مصطلحات موضوعية: free energy perturbation (FEP), linear interaction energy (LIE), molecular dynamics (MD), Insulin regulated aminopeptidase (IRAP), benzopyran, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2021.625274/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/6982a429a01f4ea1ac17c4c894c3ae7a

المؤلفون: Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán

المصدر: Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-16 (2019)

مصطلحات موضوعية: Free energy perturbation (FEP), Molecular dynamics (MD), Ligand binding, Application programming interface (API), Dual topology, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13321-019-0348-5; https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/0fdb0109a1ba4d81a05fe86958fbb923

المؤلفون: Jespers, Willem, Esguerra, Mauricio, Åqvist, Johan, Gutiérrez-de-Terán, Hugo

المصدر: eSSENCE – An eScience Collaboration Journal of Cheminformatics. 11

مصطلحات موضوعية: Free energy perturbation (FEP), Molecular dynamics (MD), Ligand binding, Application programming interface (API), Dual topology

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-382389
https://doi.org/10.1186/s13321-019-0348-5
https://uu.diva-portal.org/smash/get/diva2:1307194/FULLTEXT01.pdf