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Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

Computer simulations of bio-molecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fie...

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Dettagli Bibliografici
Pubblicato in:J Chem Inf Model
Autori principali: Riquelme, Maximiliano, Lara, Alejandro, Mobley, David L., Verstraelen, Toon, Matamala, Adelio R., Vöhringer-Martinez, Esteban
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2018
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC6195221/
https://ncbi.nlm.nih.gov/pubmed/30125107
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00180
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