المؤلفون: Edward King, Erick Aitchison, Han Li, Ray Luo

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

مصطلحات موضوعية: binding affinity, free energy simulation, drug discovery, molecular dynamics, MM-PBSA, lie, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2021.712085/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/2d57e19c0f43462492e0d19ae18cb8d3

المؤلفون: Edward King (1369512), Ruxi Qi (1363773), Han Li (10885), Ray Luo (141237), Erick Aitchison (10450222)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, binding affinities, alchemical simulations, GPU, Absolute Binding Affinity Simulations, binding energy prediction, binding affinity prediction, UPA, MBAR, protonated ligand phenol, van der Waals interactions, alternative binding mode, polarization, urokinase plasminogen activator, protein design process

Relation: https://figshare.com/articles/journal_contribution/Estimating_the_Roles_of_Protonation_and_Electronic_Polarization_in_Absolute_Binding_Affinity_Simulations/14307847

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01305.s001

المؤلفون: Edward King, Youtian Cui, Derek Aspacio, Frances Nicklen, Linyue Zhang, Sarah Maxel, Ray Luo, Justin B. Siegel, Erick Aitchison, Han Li

المصدر: ACS Catalysis. 12:8582-8592

مصطلحات موضوعية: General Chemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8bf1f28d28c4d31d828e2f64fb39b6c4
https://doi.org/10.1021/acscatal.2c01837