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Target data for parameterization of boronic acid
#36319 04/23/17 10:24 PM
Joined: Nov 2016
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Hi everyone, after reading through various threads regarding ways of deriving boron parameters, I'm quite confused about what kind of target data would be required if I simply wanted to derive parameters that would be adequate for simulating simple boronic acids, such as methylboronic and phenylboronic acids.

As far as I know, I would definitely need to reproduce
a) Crystal structure (Density?)
b) Heat of sublimation (or vaporization?)
c) Free energy of solvation

Are these correct? Also, how many different types of boronic acids should be paramterized, would just the two boronic acids that I'm interested in be sufficient as target data?




Last edited by jingjieyeo; 04/23/17 10:24 PM.
Re: Target data for parameterization of boronic acid
jingjieyeo #36465 06/24/17 06:24 PM
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It may be a good idea to do one or two extra species beyond the two you are interested in. You should initially do QM calculations to get the geometries and vibrations and interactions with with water to get the initial charges. Then do crystal calculations and free energies of solvation based on the available experimental data. Be sure to determine parameters for all of the relevant protonation states.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

Moderated by  alex, lennart, rmv 

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