Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data

[Image: see text] Some recent advances in biomolecular simulation and global optimization have used hybrid restraint potentials, where harmonic restraints that penalize conformations inconsistent with experimental data are combined with molecular mechanics force fields. These hybrid potentials can b...

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Detalles Bibliográficos
Autores principales: Qi, Guowei, Vrettas, Michail D., Biancaniello, Carmen, Sanz-Hernandez, Maximo, Cafolla, Conor T., Morgan, John W. R., Wang, Yifei, De Simone, Alfonso, Wales, David J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753583/
https://www.ncbi.nlm.nih.gov/pubmed/36395419
http://dx.doi.org/10.1021/acs.jctc.2c00657

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