An understanding of the basic molecular properties of water greatly influences drug design. But, a significant comprehension of water interactions and its influence over how drug molecules bind to targets has always been a challenge. Now, a novel approach described in a recent study published in The Journal of Chemical Physics, proposes a new description of water that is known as a force field.
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"The description we get fits nearly all properties of water unbelievably accurately, far better than any previous force field," says Goddard, a professor of chemistry and applied physics. "One force field might give the correct density and vaporization of water, but could be 100 degrees off the melting point, it sounds pretty bad, but it is all we've had."
Such incompleteness in models inhibit drug design and halt our understanding of chemical reactions—this greatly encouraged researchers to investigate some of water's anomalous characteristics including the super-cooling of water to low temperatures which suggest that water may be present at high- and low-density liquid.
The research study aimed at modeling the individual interactions of water that weren’t previously understood by previous force fields. "Previous force fields didn't allow charges to move around, this is an important advance," said Goddard. Specifically, the scientists worked by utilizing water dimer calculations. "We used high-quality quantum mechanics for each interaction individually -- long-range, short-range, hydrogen bonding, polarization -- put it all together, tested it and found it was unbelievably accurate," said Goddard. "Predicting a melting point for a liquid within 0.2 kelvin. ... That's unheard of!"
A Water Molecule (H2O), Credit: Credit: Naserifar and Goddard via Science Daily
However, the new force field was not successful at one property involving the calculation of the speed of particles also known as the diffusion constant. Regardless, researchers are hopeful their study can now be used to investigate the anomalous properties of water for the advancement of drug design accuracy.
Source: Science Daily