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

Autor: Wesley K. Lay, Mark S. Miller, Adrian H. Elcock
Rok vydání: 2017
Předmět:
Zdroj: Journal of Chemical Theory and Computation. 13:1874-1882
ISSN: 1549-9626
1549-9618
DOI: 10.1021/acs.jctc.7b00194
Popis: 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 diglycine and sucrose. The modified parameters also improve the ΔGtrans of diglycine from water to aqueous sucrose and, with AMBERff99SB/GLYCAM06, eliminate a caging effect seen in previous simulations of the protein ubiquitin with glucose.
Databáze: OpenAIRE