Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
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Predicting accurate absolute binding energies in aqueous solution : thermodynamic considerations for electronic structure methods. / Jensen, Jan Halborg.
I: Physical chemistry chemical physics : PCCP, Bind 17, Nr. 19, 2015, s. 12441-12451.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Predicting accurate absolute binding energies in aqueous solution
T2 - thermodynamic considerations for electronic structure methods
AU - Jensen, Jan Halborg
PY - 2015
Y1 - 2015
N2 - Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal mol(-1) errors at 298 K: three-body dispersion effects, molecular symmetry, anharmonicity, spurious imaginary frequencies, insufficient conformational sampling, wrong or changing ionization states, errors in the solvation free energy of ions, and explicit solvent (and ion) effects that are not well-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent.
AB - Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal mol(-1) errors at 298 K: three-body dispersion effects, molecular symmetry, anharmonicity, spurious imaginary frequencies, insufficient conformational sampling, wrong or changing ionization states, errors in the solvation free energy of ions, and explicit solvent (and ion) effects that are not well-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent.
U2 - 10.1039/c5cp00628g
DO - 10.1039/c5cp00628g
M3 - Journal article
C2 - 25901455
VL - 17
SP - 12441
EP - 12451
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 19
ER -
ID: 143064968