Flexible Fitting of Small-Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

Despite significant advances in resolution, the potential for cryo-electron microscopy (EM) to be used in determining the structures of protein-drug complexes remains unrealized. Determination of accurate structures and coordination of bound ligands necessitates simultaneous fitting of the models in...

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Detalles Bibliográficos
Publicado en:J Chem Inf Model
Main Authors: Vant, John W., Lahey, Shae-Lynn J., Jana, Kalyanashis, Shekhar, Mrinal, Sarkar, Daipayan, Munk, Barbara H., Kleinekathöfer, Ulrich, Mittal, Sumit, Rowley, Christopher, Singharoy, Abhishek
Formato: Artigo
Idioma:Inglês
Publicado: 2020
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC7311632/
https://ncbi.nlm.nih.gov/pubmed/32207947
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b01167
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