A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level

Optimization of the enthalpy component of binding thermodynamics of drug candidates is a successful pathway of rational molecular design. However, the large size and missing hydration structure of target-ligand complexes often hinder such optimizations with quantum mechanical (QM) methods. At the sa...

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Detalles Bibliográficos
Autores principales: Horváth, István, Jeszenői, Norbert, Bálint, Mónika, Paragi, Gábor, Hetényi, Csaba
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6770515/
https://www.ncbi.nlm.nih.gov/pubmed/31489952
http://dx.doi.org/10.3390/ijms20184384

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6770515/
https://www.ncbi.nlm.nih.gov/pubmed/31489952
http://dx.doi.org/10.3390/ijms20184384

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