Building Water Models, A Different Approach
作者： Ramu Anandakrishnan , Alexey V. Onufriev , Saeed Izadi
DOI: 10.1021/JZ501780A
关键词:
摘要: … of the point charges in a water model can be very different from the “… charges, detailed procedure for calculating bulk properties and solvation free energies, additional bulk properties …
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C. Vega, J. L. F. Abascal, M. M. Conde, J. L. Aragones, What ice can teach us about water interactions: a critical comparison of the performance of different water models. Faraday Discussions. ,vol. 141, pp. 251- 276 ,(2009) , 10.1039/B805531A
Omololu Akin-Ojo, Feng Wang, The quest for the best nonpolarizable water model from the adaptive force matching method Journal of Computational Chemistry. ,vol. 32, pp. 453- 462 ,(2011) , 10.1002/JCC.21634
Yujie Wu, Harald L. Tepper, Gregory A. Voth, Flexible simple point-charge water model with improved liquid-state properties Journal of Chemical Physics. ,vol. 124, pp. 024503- 024503 ,(2006) , 10.1063/1.2136877
David L. Mobley, Christopher I. Bayly, Matthew D. Cooper, Michael R. Shirts, Ken A. Dill, Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations Journal of Chemical Theory and Computation. ,vol. 5, pp. 350- 358 ,(2009) , 10.1021/CT800409D
Marco Hülsmann, Jadran Vrabec, Astrid Maaß, Dirk Reith, Assessment of numerical optimization algorithms for the development of molecular models Computer Physics Communications. ,vol. 181, pp. 887- 905 ,(2010) , 10.1016/J.CPC.2010.01.001
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein, Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics. ,vol. 79, pp. 926- 935 ,(1983) , 10.1063/1.445869
Paul Barnes, John L. Finney, Nicholas John D., E. Quinn, John, Cooperative effects in simulated water Nature. ,vol. 282, pp. 459- 464 ,(1979) , 10.1038/282459A0
Seyit Kale, Judith Herzfeld, Natural polarizability and flexibility via explicit valency: The case of water Journal of Chemical Physics. ,vol. 136, pp. 084109- 084109 ,(2012) , 10.1063/1.3688228
K Stöbener, P Klein, S Reiser, M Horsch, K-H Küfer, H Hasse, None, Multicriteria optimization of molecular force fields by Pareto approach Fluid Phase Equilibria. ,vol. 373, pp. 100- 108 ,(2014) , 10.1016/J.FLUID.2014.04.009
Steven W. Rick, A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums The Journal of Chemical Physics. ,vol. 120, pp. 6085- 6093 ,(2004) , 10.1063/1.1652434