Building Water Models: A Different Approach
By S. Izadi, R. Anandakrishnan, Alexey V. Onufriev. Journal of Physical Chemistry Letters, 2014
1,230 citations recorded by the source corpus.
Simplified classical water models are currently an indispensable component in practical atomistic simulations. Yet, despite several decades of intense research, these models are still far from perfect. Presented here is an alternative approach to constructing widely used point charge water models. In contrast to the conventional approach, we do not impose any geometry constraints on the model other than the symmetry. Instead, we optimize the distribution of point charges to best describe the “electrostatics” of the water molecule. The resulting “optimal” 3-charge, 4-point rigid water model (OPC) reproduces a comprehensive set of bulk properties significantly more accurately than commonly used rigid models: average error relative to experiment is 0.76%. Close agreement with experiment holds over a wide range of temperatures. The improvements in the proposed model extend beyond bulk properties: compared to common rigid models, predicted hydration free energies of small molecules using OPC are uniformly closer to experiment, with root-mean-square error <1 kcal/mol.
Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/2facbb2f9b209753d6823fa10be8add7df7fa0cb
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Citations in the corpus
- Distinct Structures and Dynamics of Chromatosomes with Different Human Linker Histone Isoforms (2020, methodology): “, 2015) and the OPC water model (Izadi et al., 2014) were used to describe the biological system and the solvent environment, respectively.”
- Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies (2018, methodology): “[174] used self-diffusivity as a target property, in the fitting procedure of the OPC model,”