Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials
نویسندگان
چکیده
منابع مشابه
Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics.
A novel method to flexibly fit atomic structures into electron microscopy (EM) maps using molecular dynamics simulations is presented. The simulations incorporate the EM data as an external potential added to the molecular dynamics force field, allowing all internal features present in the EM map to be used in the fitting process, while the model remains fully flexible and stereochemically corr...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2020
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.9b01167