Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
نویسندگان
چکیده
منابع مشابه
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases-such as cyclohexane and water-measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous soluti...
متن کاملBlinded predictions of distribution coefficients in the SAMPL5 challenge
In the context of the SAMPL5 challenge water-cyclohexane distribution coefficients for 53 drug-like molecules were predicted. Four different models based on molecular dynamics free energy calculations were tested. All models initially assumed only one chemical state present in aqueous or organic phases. Model A is based on results from an alchemical annihilation scheme; model B adds a long rang...
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Alchemical transformation of solutes using classical fixed-charge force fields is a popular strategy for assessing the free energy of transfer in different environments. Accurate estimations of transfer between phases with significantly different polarities can be difficult because of the static nature of the force fields. Here, we report on an application of such calculations in the SAMPL5 exp...
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The computation of distribution coefficients between polar and apolar phases requires both an accurate characterization of transfer free energies between phases and proper accounting of ionization and protomerization. We present a protocol for accurately predicting partition coefficients between two immiscible phases, and then apply it to 53 drug-like molecules in the SAMPL5 blind prediction ch...
متن کاملAll-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy simulations based on a hybrid all-atom/coarse-grained model. The compounds were treated with the ...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2016
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-016-9971-7