Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling

[Image: see text] Fast and accurate biomolecular free energy estimation has been a significant interest for decades, and with recent advances in computer hardware, interest in new method development in this field has even grown. Thorough configurational state sampling using molecular dynamics (MD) s...

Descripción completa

Detalles Bibliográficos
Autores principales: Liu, Wenlang, Liu, Zhenhao, Liu, Hao, Westerhoff, Lance M., Zheng, Zheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709919/
https://www.ncbi.nlm.nih.gov/pubmed/36282990
http://dx.doi.org/10.1021/acs.jcim.2c00278

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709919/
https://www.ncbi.nlm.nih.gov/pubmed/36282990
http://dx.doi.org/10.1021/acs.jcim.2c00278

Ejemplares similares