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Melting Points of OPC and OPC3 Water Models.

ABSTRACT: A recently introduced family of globally optimal water models, OPC, has shown promise in a variety of biomolecular simulations, but properties of these water models outside of the liquid phase remain mostly unexplored. Here, we contribute to filling the gap by reporting melting temperatures of ice I _h of OPC and OPC3 water models. Through the direct coexistence method, which we make available in the AMBER package, the melting points of OPC and OPC3 are estimated as 242 and 210 K, similar to TIP4P-Ew and SPC/E models, respectively, and appreciably below the experimental value of 273.15 K under 1 bar pressure. Water models of the OPC family were optimized to best reproduce water properties in the liquid phase where these models offer noteworthy accuracy advantages over many models of previous generations. It is not surprising that the accuracy of OPC models in describing the phase transition to the solid state does not appear to offer similar improvements. The new anisotropic barostat option implemented in AMBER may benefit system preparation and simulation outside of the direct coexistence applications, such as modeling of membranes or very long DNA strands.

SUBMITTER: Xiong Y

PROVIDER: S-EPMC7542584 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Melting Points of OPC and OPC3 Water Models.

Xiong Yeyue Y Shabane Parviz Seifpanahi PS Onufriev Alexey V AV

ACS omega 20200922 39

A recently introduced family of globally optimal water models, OPC, has shown promise in a variety of biomolecular simulations, but properties of these water models outside of the liquid phase remain mostly unexplored. Here, we contribute to filling the gap by reporting melting temperatures of ice <i>I</i> <sub>h</sub> of OPC and OPC3 water models. Through the direct coexistence method, which we make available in the AMBER package, the melting points of OPC and OPC3 are estimated as 242 and 210 ...[more]

PMID: 33043187

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Project description:Divalent metal ions play important roles in biological and materials systems. Molecular dynamics simulation is an efficient tool to investigate these systems at the microscopic level. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB) have been developed and better represent the physical properties of water than previous models. Metal ion parameters are dependent on the water model employed, making it necessary to develop metal ion parameters for select new water models. In the present work, we performed parameter scanning for the 12-6 Lennard-Jones nonbonded model of divalent metal ions in conjunction with the four new water models as well as four previous water models (TIP3P, SPC/E, TIP4P, and TIP4P-Ew). We found that these new three-point and four-point water models provide comparable or significantly improved performance for the simulation of divalent metal ions when compared to previous water models in the same category. Among all eight water models, the OPC3 water model yields the best performance for the simulation of divalent metal ions in the aqueous phase when using the 12-6 model. On the basis of the scanning results, we independently parametrized the 12-6 model for 24 divalent metal ions with each of the four new water models. As noted previously, the 12-6 model still fails to simultaneously reproduce the experimental hydration free energy (HFE) and ion-oxygen distance (IOD) values even with these new water models. To solve this problem, we parametrized the 12-6-4 model for the 16 divalent metal ions for which we have both experimental HFE and IOD values for each of the four new water models. The final parameters are able to reproduce both the experimental HFE and IOD values accurately. To validate the transferability of our parameters, we carried out benchmark calculations to predict the energies and geometries of ion-water clusters as well as the ion diffusivity coefficient of Mg2+. By comparison to quantum chemical calculations and experimental data, these results show that our parameters are well designed and have excellent transferability. The metal ion parameters for the 12-6 and 12-6-4 models reported herein can be employed in simulations of various biological and materials systems when using the OPC3, OPC, TIP3P-FB, or TIP4P-FB water model.

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Melting Points of OPC and OPC3 Water Models.

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Melting Points of OPC and OPC3 Water Models.

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