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Reparameterization of Solute—Solute Interactions for Amino Acid-Sugar Systems Using Isopiestic Osmotic Pressure Molecular Dynamics Simulations

AMBER/GLYCAM and CHARMM are popular force fields for simulations of amino acids and sugars. Here we report excessively attractive amino acid-sugar interactions in both force fields, and corrections to nonbonded interactions that match experimental osmotic pressures of mixed aqueous solutions of digl...

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Pubblicato in:J Chem Theory Comput
Autori principali: Lay, Wesley K., Miller, Mark S., Elcock, Adrian H.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5844349/
https://ncbi.nlm.nih.gov/pubmed/28437100
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00194
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