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Molecular Simulation Volume 37, 2011 - Issue 7: Recent Advances in Molecular Simulation. Guest Editor Jerome Delhomelle

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Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

Feng Wang Department of Chemistry, Boston University, Boston, MA, 02215, USACorrespondence[email protected]

Omololu Akin-Ojo International Centre for Theoretical Physics, Trieste, Italy

Eric Pinnick Department of Physics, Boston University, Boston, MA, 02215, USA

Yang Song Department of Chemistry, Boston University, Boston, MA, 02215, USA

Pages 591-605 | Received 20 Jan 2011, Accepted 19 Feb 2011, Published online: 08 Jun 2011

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https://doi.org/10.1080/08927022.2011.565759

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Ying Yuan & Feng Wang. (2023) Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water. The Journal of Physical Chemistry B 127:14, pages 3126-3138.
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Raymond Weldon & Feng Wang. (2023) Simulating a flexible water model as rigid: Best practices and lessons learned. The Journal of Chemical Physics 158:13.
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S. Blazquez, M. M. Conde & C. Vega. (2023) Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water. The Journal of Chemical Physics 158:5.
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Dong Zheng, Ying Yuan & Feng Wang. (2022) Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching. The Journal of Physical Chemistry A 126:16, pages 2609-2617.
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Phillip S. Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke Warrensford, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock & Bernard R. Brooks. (2022) Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches. Journal of Computer-Aided Molecular Design 36:4, pages 263-277.
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Dong Zheng & Feng Wang. (2021) Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine. ACS Physical Chemistry Au 1:1, pages 14-24.
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Ying Yuan & Feng Wang. (2021) A comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine. The Journal of Chemical Physics 155:9.
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Mahdi Ghorbani, Phillip S. Hudson, Michael R. Jones, Félix Aviat, Rubén Meana-Pañeda, Jeffery B. Klauda & Bernard R. Brooks. (2021) A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge. Journal of Computer-Aided Molecular Design 35:5, pages 667-677.
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Dong Zheng, Ying Yuan & Feng Wang. (2021) Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching. The Journal of Chemical Physics 154:10.
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Ying Yuan, Zhonghua Ma & Feng Wang. (2021) Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide. The Journal of Physical Chemistry B 125:6, pages 1568-1581.
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T. Ryan Rogers & Feng Wang. (2020) Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments. The Journal of Chemical Physics 153:24.
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T. Ryan Rogers & Feng Wang. (2020) Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?. The Journal of Physical Chemistry B 124:5, pages 840-847.
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Ying Yuan, Zhonghua Ma & Feng Wang. (2019) Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide. The Journal of Chemical Physics 151:18.
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Lin Zhuang, Rui Wang, Gerrick E. Lindberg, Hongyi Hu, Xin-Zheng Li & Feng Wang. (2019) From a Liquid to a Crystal without Going through a First-Order Phase Transition: Determining the Free Energy of Melting with Glassy Intermediates. The Journal of Physical Chemistry B 123:36, pages 7740-7747.
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Jicun Li & Feng Wang. (2019) Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy. The Journal of Physical Chemistry B 123:33, pages 7197-7203.
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Shahrazad M. A. Malek, Peter H. Poole & Ivan Saika-Voivod. (2019) Surface tension of supercooled water nanodroplets from computer simulations. The Journal of Chemical Physics 150:23.
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Fiona Kearns, Luke Warrensford, Stefan Boresch & H. Woodcock. (2019) The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations. Molecules 24:4, pages 681.
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Phillip S. Hudson, Stefan Boresch, David M. Rogers & H. Lee Woodcock. (2018) Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. Journal of Chemical Theory and Computation 14:12, pages 6327-6335.
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Phillip S. Hudson, Kyungreem Han, H. Lee Woodcock & Bernard R. Brooks. (2018) Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. Journal of Computer-Aided Molecular Design 32:10, pages 983-999.
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Tao Jiang, Stanislav Simko & Rosa E. Bulo. (2018) Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models. Journal of Chemical Theory and Computation 14:8, pages 3943-3954.
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William R. Smith, Ivo Nezbeda, Jiří Kolafa & Filip Moučka. (2018) Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions. Fluid Phase Equilibria 466, pages 19-30.
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Ying Yuan, Jicun Li, Xin-Zheng Li & Feng Wang. (2018) The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid water. The Journal of Chemical Physics 148:18.
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Kai-Yang Leong & Feng Wang. (2018) A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation. The Journal of Chemical Physics 148:14.
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Chen Chen, Christopher Arntsen & Gregory A. Voth. (2017) Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data . The Journal of Chemical Physics 147:16.
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Jicun Li & Feng Wang. (2017) Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References. The Journal of Physical Chemistry B 121:27, pages 6637-6645.
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Jicun Li & Feng Wang. (2017) Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction. The Journal of Chemical Physics 146:5.
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I-Shou Huang, Jia-Jen Li & Ming-Kang Tsai. (2016) Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach. Molecules 22:1, pages 8.
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Jicun Li & Feng Wang. (2016) The Effect of Core Correlation on the MP2 Hydration Free Energies of Li + , Na + , and K + . The Journal of Physical Chemistry B 120:34, pages 9088-9096.
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Jicun Li & Feng Wang. (2016) The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple salts. The Journal of Chemical Physics 145:4.
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Sangyun Lee, Ruibin Liang, Gregory A. Voth & Jessica M. J. Swanson. (2016) Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins. Journal of Chemical Theory and Computation 12:2, pages 879-891.
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Jicun Li & Feng Wang. (2015) Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching. The Journal of Chemical Physics 143:19.
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Hongyi Hu & Feng Wang. (2015) The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface. The Journal of Chemical Physics 142:21.
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Hainam Do & Alessandro Troisi. (2015) Developing accurate molecular mechanics force fields for conjugated molecular systems. Physical Chemistry Chemical Physics 17:38, pages 25123-25132.
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J. Gard Nelson, Yuxing Peng, Daniel W. Silverstein & Jessica M. J. Swanson. (2014) Multiscale Reactive Molecular Dynamics for Absolute p K a Predictions and Amino Acid Deprotonation . Journal of Chemical Theory and Computation 10:7, pages 2729-2737.
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Hongyi Hu, Zhonghua Ma & Feng Wang. 2014. 25 43 .

Paolo Nicolini, Elvira Guàrdia & Marco Masia. (2013) Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching. The Journal of Chemical Physics 139:18, pages 184111.
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Yang Song & Feng Wang. (2013) Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach. Theoretical Chemistry Accounts 132:3.
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Andrew J. Rusnak, Eric R. Pinnick, Camilo E. Calderon & Feng Wang. (2012) Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional. The Journal of Chemical Physics 137:3.
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Eric R. Pinnick, Shyamsunder Erramilli & Feng Wang. (2012) Predicting the melting temperature of ice-Ih with only electronic structure information as input. The Journal of Chemical Physics 137:1.
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Eric R. Pinnick, Camilo E. Calderon, Andrew J. Rusnak & Feng Wang. (2012) Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method. Theoretical Chemistry Accounts 131:3.
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Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

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Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

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