메뉴 건너뛰기




Volumn 5, Issue 21, 2014, Pages 3863-3871

Building water models: A different approach

Author keywords

[No Author keywords available]

Indexed keywords

MEAN SQUARE ERROR;

EID: 84908651393     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501780a     Document Type: Article
Times cited : (766)

References (61)
  • 1
    • 84857818284 scopus 로고    scopus 로고
    • Natural Polarizability and Flexibility via Explicit Valency: The Case of Water
    • Kale, S.; Herzfeld, J. Natural Polarizability and Flexibility via Explicit Valency: The Case of Water. J. Chem. Phys. 2012, 136, 084109+.
    • (2012) J. Chem. Phys. , vol.136 , pp. 084109
    • Kale, S.1    Herzfeld, J.2
  • 2
    • 0000228899 scopus 로고    scopus 로고
    • The Electronic Properties of Water Molecules in Water Clusters and Liquid Water
    • Tu, Y.; Laaksonen, A. The Electronic Properties of Water Molecules in Water Clusters and Liquid Water. Chem. Phys. Lett. 2000, 329, 283-288.
    • (2000) Chem. Phys. Lett. , vol.329 , pp. 283-288
    • Tu, Y.1    Laaksonen, A.2
  • 4
    • 0035245431 scopus 로고    scopus 로고
    • The Water Molecule and Its Interactions: The Interaction between Theory, Modelling, and Experiment
    • Finney, J. L. The Water Molecule and Its Interactions: The Interaction between Theory, Modelling, and Experiment. J. Mol. Liq. 2001, 90, 303-312.
    • (2001) J. Mol. Liq. , vol.90 , pp. 303-312
    • Finney, J.L.1
  • 7
    • 3843096194 scopus 로고
    • Water Revisited
    • Stillinger, F. H. Water Revisited. Science 1980, 209, 451-457.
    • (1980) Science , vol.209 , pp. 451-457
    • Stillinger, F.H.1
  • 8
    • 0036836445 scopus 로고    scopus 로고
    • A Reappraisal of What We Have Learnt during Three Decades of Computer Simulations on Water
    • Guillot, B. A Reappraisal of What We Have Learnt during Three Decades of Computer Simulations on Water. J. Mol. Liq. 2002, 101, 219-260.
    • (2002) J. Mol. Liq. , vol.101 , pp. 219-260
    • Guillot, B.1
  • 11
    • 0000020246 scopus 로고    scopus 로고
    • A Five-Site Model for Liquid Water and the Reproduction of the Density Anomaly by Rigid, Nonpolarizable Potential Functions
    • Mahoney, M. W.; Jorgensen, W. L. A Five-Site Model for Liquid Water and the Reproduction of the Density Anomaly by Rigid, Nonpolarizable Potential Functions. J. Chem. Phys. 2000, 112, 8910-8922.
    • (2000) J. Chem. Phys. , vol.112 , pp. 8910-8922
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 13
    • 36549091146 scopus 로고
    • A Simple Model for the Intermolecular Potential of Water
    • Bratko, D.; Blum, L.; Luzar, A. A Simple Model for the Intermolecular Potential of Water. J. Chem. Phys. 1985, 83, 6367-6370.
    • (1985) J. Chem. Phys. , vol.83 , pp. 6367-6370
    • Bratko, D.1    Blum, L.2    Luzar, A.3
  • 14
    • 33748667337 scopus 로고    scopus 로고
    • Soft Sticky Dipole Potential for Liquid Water:? A New Model
    • Liu, Y.; Ichiye, T. Soft Sticky Dipole Potential for Liquid Water:? A New Model. J. Phys. Chem. 1996, 100, 2723-2730.
    • (1996) J. Phys. Chem. , vol.100 , pp. 2723-2730
    • Liu, Y.1    Ichiye, T.2
  • 15
    • 34547555174 scopus 로고    scopus 로고
    • Soft Sticky Dipole-Quadrupole-Octupole Potential Energy Function for Liquid Water: An Approximate Moment Expansion
    • Ichiye, T.; Tan, M. L. Soft Sticky Dipole-Quadrupole-Octupole Potential Energy Function for Liquid Water: An Approximate Moment Expansion. J. Chem. Phys. 2006, 124, 134504+.
    • (2006) J. Chem. Phys. , vol.124 , pp. 134504
    • Ichiye, T.1    Tan, M.L.2
  • 16
    • 77958098019 scopus 로고    scopus 로고
    • Understanding Structural Effects of Multipole Moments on Aqueous Solvation of Ions Using the Soft-Sticky Dipole-Quadrupole-Octupole Water Model
    • Te, J. A.; Ichiye, T. Understanding Structural Effects of Multipole Moments on Aqueous Solvation of Ions Using the Soft-Sticky Dipole-Quadrupole-Octupole Water Model. Chem. Phys. Lett. 2010, 499, 219-225.
    • (2010) Chem. Phys. Lett. , vol.499 , pp. 219-225
    • Te, J.A.1    Ichiye, T.2
  • 17
    • 84902079388 scopus 로고    scopus 로고
    • Building Force Fields: An Automatic, Systematic, and Reproducible Approach
    • Wang, L. P.; Martinez, T. J.; Pande, V. S. Building Force Fields: An Automatic, Systematic, and Reproducible Approach. J. Phys. Chem. Lett. 2014, 5, 1885-1891.
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 1885-1891
    • Wang, L.P.1    Martinez, T.J.2    Pande, V.S.3
  • 18
    • 84893873498 scopus 로고    scopus 로고
    • Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
    • Fuentes-Azcatl, R.; Alejandre, J. Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε. J. Phys. Chem. B 2014, 118, 1263-1272.
    • (2014) J. Phys. Chem. B , vol.118 , pp. 1263-1272
    • Fuentes-Azcatl, R.1    Alejandre, J.2
  • 20
    • 84861907442 scopus 로고    scopus 로고
    • Simple Liquid Models with Corrected Dielectric Constants
    • Fennell, C. J.; Li, L.; Dill, K. A. Simple Liquid Models with Corrected Dielectric Constants. J. Phys. Chem. B 2012, 116, 6936-6944.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 6936-6944
    • Fennell, C.J.1    Li, L.2    Dill, K.A.3
  • 21
    • 78650479897 scopus 로고    scopus 로고
    • The Quest for the Best Nonpolarizable Water Model from the Adaptive Force Matching Method
    • Akin-Ojo, O.; Wang, F. The Quest for the Best Nonpolarizable Water Model from the Adaptive Force Matching Method. J. Comput. Chem. 2011, 32, 453-462.
    • (2011) J. Comput. Chem. , vol.32 , pp. 453-462
    • Akin-Ojo, O.1    Wang, F.2
  • 22
    • 0035526029 scopus 로고    scopus 로고
    • Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K
    • Mark, P.; Nilsson, L. Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K. J. Phys. Chem. A 2001, 105, 9954-9960.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9954-9960
    • Mark, P.1    Nilsson, L.2
  • 23
    • 30744437399 scopus 로고    scopus 로고
    • Flexible Simple Point-Charge Water Model with Improved Liquid-State Properties
    • Wu, Y.; Tepper, H. L.; Voth, G. A. Flexible Simple Point-Charge Water Model with Improved Liquid-State Properties. J. Chem. Phys. 2006, 124, 024503+.
    • (2006) J. Chem. Phys. , vol.124 , pp. 024503
    • Wu, Y.1    Tepper, H.L.2    Voth, G.A.3
  • 24
    • 65249187748 scopus 로고    scopus 로고
    • Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
    • Mobley, D. L.; Bayly, C. I.; Cooper, M. D.; Shirts, M. R.; Dill, K. A. Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations. J. Chem. Theor. Comput. 2009, 5, 350-358.
    • (2009) J. Chem. Theor. Comput. , vol.5 , pp. 350-358
    • Mobley, D.L.1    Bayly, C.I.2    Cooper, M.D.3    Shirts, M.R.4    Dill, K.A.5
  • 26
    • 84879804547 scopus 로고    scopus 로고
    • Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions
    • Anandakrishnan, R.; Baker, C.; Izadi, S.; Onufriev, A. V. Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions. PLoS One 2013, 8, e67715.
    • (2013) PLoS One , vol.8 , pp. e67715
    • Anandakrishnan, R.1    Baker, C.2    Izadi, S.3    Onufriev, A.V.4
  • 28
    • 84908649717 scopus 로고
    • Das Rotationschwingungsspektrum des Wasserdampfes
    • Mecke, R.; Baumann, W. Das Rotationschwingungsspektrum des Wasserdampfes. Z. Phys. 1932, 33, 883.
    • (1932) Z. Phys. , vol.33 , pp. 883
    • Mecke, R.1    Baumann, W.2
  • 29
    • 0346735076 scopus 로고
    • A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
    • Bernal, J. D.; Fowler, R. H. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions. J. Chem. Phys. 1933, 1, 515-548.
    • (1933) J. Chem. Phys. , vol.1 , pp. 515-548
    • Bernal, J.D.1    Fowler, R.H.2
  • 31
    • 77949267065 scopus 로고    scopus 로고
    • Assessment of Numerical Optimization Algorithms for the Development of Molecular Models
    • Hülsmann, M.; Vrabec, J.; Maaß, A.; Reith, D. Assessment of Numerical Optimization Algorithms for the Development of Molecular Models. Comput. Phys. Commun. 2010, 181, 887-905.
    • (2010) Comput. Phys. Commun. , vol.181 , pp. 887-905
    • Hülsmann, M.1    Vrabec, J.2    Maaß, A.3    Reith, D.4
  • 32
    • 84875032017 scopus 로고    scopus 로고
    • SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes
    • PMID: 23311931
    • Avendaño, C.; Lafitte, T.; Adjiman, C. S.; Galindo, A.; Müller, E. A.; Jackson, G. SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes. J. Phys. Chem. B 2013, 117, 2717-2733 PMID: 23311931..
    • (2013) J. Phys. Chem. B , vol.117 , pp. 2717-2733
    • Avendaño, C.1    Lafitte, T.2    Adjiman, C.S.3    Galindo, A.4    Müller, E.A.5    Jackson, G.6
  • 33
    • 33847089778 scopus 로고
    • Why Do Molecules Interact? The Origin of Electron Donor-Acceptor Complexes, Hydrogen Bonding and Proton Affinity
    • Morokuma, K. Why Do Molecules Interact? The Origin of Electron Donor-Acceptor Complexes, Hydrogen Bonding and Proton Affinity. Acc. Chem. Res. 1977, 10, 294-300.
    • (1977) Acc. Chem. Res. , vol.10 , pp. 294-300
    • Morokuma, K.1
  • 36
    • 84907993281 scopus 로고    scopus 로고
    • Charge Anisotropy: Where Atomic Multipoles Matter Most
    • Kramer, C.; Spinn, A.; Liedl, K. R. Charge Anisotropy: Where Atomic Multipoles Matter Most. J. Chem. Theory Comput. 2014, 10, 4488-4496.
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 4488-4496
    • Kramer, C.1    Spinn, A.2    Liedl, K.R.3
  • 37
    • 79954472071 scopus 로고    scopus 로고
    • The Large Quadrupole of Water Molecules
    • Niu, S.; Tan, M. L.; Ichiye, T. The Large Quadrupole of Water Molecules. J. Chem. Phys. 2011, 134, 134501+.
    • (2011) J. Chem. Phys. , vol.134 , pp. 134501
    • Niu, S.1    Tan, M.L.2    Ichiye, T.3
  • 38
    • 84864255295 scopus 로고    scopus 로고
    • Static Dielectric Constants and Molecular Dipole Distributions of Liquid Water and Ice-Ih Investigated by the PAW-PBE Exchange-Correlation Functional
    • Rusnak, A. J.; Pinnick, E. R.; Calderon, C. E.; Wang, F. Static Dielectric Constants and Molecular Dipole Distributions of Liquid Water and Ice-Ih Investigated by the PAW-PBE Exchange-Correlation Functional. J. Chem. Phys. 2012, 137, -.
    • (2012) J. Chem. Phys. , pp. 137
    • Rusnak, A.J.1    Pinnick, E.R.2    Calderon, C.E.3    Wang, F.4
  • 39
    • 36049012415 scopus 로고    scopus 로고
    • The Water Forcefield: Importance of Dipolar and Quadrupolar Interactions
    • Abascal, J. L. F.; Vega, C. The Water Forcefield: Importance of Dipolar and Quadrupolar Interactions. J. Phys. Chem. C 2007, 111, 15811-15822.
    • (2007) J. Phys. Chem. C , vol.111 , pp. 15811-15822
    • Abascal, J.L.F.1    Vega, C.2
  • 41
    • 0001196127 scopus 로고
    • Effective Pair Potentials and the Properties of Water
    • Watanabe, K.; Klein, M. L. Effective Pair Potentials and the Properties of Water. Chem. Phys. 1989, 131, 157-167.
    • (1989) Chem. Phys. , vol.131 , pp. 157-167
    • Watanabe, K.1    Klein, M.L.2
  • 42
    • 84865138151 scopus 로고    scopus 로고
    • Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models
    • Mukhopadhyay, A.; Fenley, A. T.; Tolokh, I. S.; Onufriev, A. V. Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models. J. Phys. Chem. B 2012, 116, 9776-9783.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 9776-9783
    • Mukhopadhyay, A.1    Fenley, A.T.2    Tolokh, I.S.3    Onufriev, A.V.4
  • 44
    • 0037450577 scopus 로고    scopus 로고
    • Electronic Polarization of Liquid Water: Converged Monte Carlo-Quantum Mechanics Results for the Multipole Moments
    • Coutinho, K.; Guedes, R.; Cabral, B. C.; Canuto, S. Electronic Polarization of Liquid Water: Converged Monte Carlo-Quantum Mechanics Results for the Multipole Moments. Chem. Phys. Lett. 2003, 369, 345-353.
    • (2003) Chem. Phys. Lett. , vol.369 , pp. 345-353
    • Coutinho, K.1    Guedes, R.2    Cabral, B.C.3    Canuto, S.4
  • 45
    • 1942425662 scopus 로고    scopus 로고
    • A Reoptimization of the Five-Site Water Potential (TIP5P) for Use with Ewald Sums
    • Rick, S. W. A Reoptimization of the Five-Site Water Potential (TIP5P) for Use with Ewald Sums. J. Chem. Phys. 2004, 120, 6085-6093.
    • (2004) J. Chem. Phys. , vol.120 , pp. 6085-6093
    • Rick, S.W.1
  • 47
    • 0000150932 scopus 로고    scopus 로고
    • The Electrostatic Properties of Water Molecules in Condensed Phases: An Ab Initio Study
    • Site, L. D.; Alavi, A.; Lynden-Bell, R. M. The Electrostatic Properties of Water Molecules in Condensed Phases: An Ab Initio Study. Mol. Phys. 1999, 96, 1683-1693.
    • (1999) Mol. Phys. , vol.96 , pp. 1683-1693
    • Site, L.D.1    Alavi, A.2    Lynden-Bell, R.M.3
  • 48
    • 0142057630 scopus 로고    scopus 로고
    • Structural, Electronic, and Bonding Properties of Liquid Water from First Principles
    • Silvestrelli, P. L.; Parrinello, M. Structural, Electronic, and Bonding Properties of Liquid Water from First Principles. J. Chem. Phys. 1999, 111, 3572-3580.
    • (1999) J. Chem. Phys. , vol.111 , pp. 3572-3580
    • Silvestrelli, P.L.1    Parrinello, M.2
  • 49
    • 84874550050 scopus 로고    scopus 로고
    • Benchmark Oxygen-Oxygen Pair-Distribution Function of Ambient Water from X-Ray Diffraction Measurements with a Wide Q-Range
    • Skinner, L. B.; Huang, C.; Schlesinger, D.; Pettersson, L. G. M.; Nilsson, A.; Benmore, C. J. Benchmark Oxygen-Oxygen Pair-Distribution Function of Ambient Water from X-Ray Diffraction Measurements with a Wide Q-Range. J. Chem. Phys. 2013, 138, 074506.
    • (2013) J. Chem. Phys. , vol.138 , pp. 074506
    • Skinner, L.B.1    Huang, C.2    Schlesinger, D.3    Pettersson, L.G.M.4    Nilsson, A.5    Benmore, C.J.6
  • 50
    • 80455177304 scopus 로고    scopus 로고
    • Simulating Water with Rigid Non-Polarizable Models: A General Perspective
    • Vega, C.; Abascal, J. L. F. Simulating Water with Rigid Non-Polarizable Models: A General Perspective. Phys. Chem. Chem. Phys. 2011, 13, 19663-19688.
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 19663-19688
    • Vega, C.1    Abascal, J.L.F.2
  • 51
    • 57449109985 scopus 로고    scopus 로고
    • What Ice Can Teach Us about Water Interactions: A Critical Comparison of the Performance of Different Water Models
    • Vega, C.; Abascal, J. L. F.; Conde, M. M.; Aragones, J. L. What Ice Can Teach Us about Water Interactions: A Critical Comparison of the Performance of Different Water Models. Faraday Discuss. 2009, 141, 251-276.
    • (2009) Faraday Discuss. , vol.141 , pp. 251-276
    • Vega, C.1    Abascal, J.L.F.2    Conde, M.M.3    Aragones, J.L.4
  • 53
    • 1842422919 scopus 로고    scopus 로고
    • Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior
    • Rajamani, S.; Ghosh, T.; Garde, S. Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior. J. Chem. Phys. 2004, 120, 4457-4466.
    • (2004) J. Chem. Phys. , vol.120 , pp. 4457-4466
    • Rajamani, S.1    Ghosh, T.2    Garde, S.3
  • 54
    • 0033984826 scopus 로고    scopus 로고
    • A New Table of the Thermodynamic Quantities of Ionic Hydration: Values and Some Applications (Enthalpy-Entropy Compensation and Born Radii)
    • Schmid, R.; Miah, A. M.; Sapunov, V. N. A New Table of the Thermodynamic Quantities of Ionic Hydration: Values and Some Applications (Enthalpy-Entropy Compensation and Born Radii). Phys. Chem. Chem. Phys. 2000, 2, 97-102.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 97-102
    • Schmid, R.1    Miah, A.M.2    Sapunov, V.N.3
  • 55
    • 29244471731 scopus 로고    scopus 로고
    • A General Purpose Model for the Condensed Phases of Water: TIP4P/2005
    • Abascal, J. L. F.; Vega, C. A General Purpose Model for the Condensed Phases of Water: TIP4P/2005. J. Chem. Phys. 2005, 123, 234505+.
    • (2005) J. Chem. Phys. , vol.123 , pp. 234505
    • Abascal, J.L.F.1    Vega, C.2
  • 56
    • 0000035913 scopus 로고    scopus 로고
    • Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum Density
    • Jorgensen, W. L.; Jenson, C. Temperature Dependence of TIP3P, SPC, and TIP4P Water from NPT Monte Carlo Simulations: Seeking Temperatures of Maximum Density. J. Comput. Chem. 1998, 19, 1179-1186.
    • (1998) J. Comput. Chem. , vol.19 , pp. 1179-1186
    • Jorgensen, W.L.1    Jenson, C.2
  • 57
    • 27844432153 scopus 로고    scopus 로고
    • Molecular Dynamics Simulations of Liquid Water Using Various Long-Range Electrostatics Techniques
    • English ∗, N. J. Molecular Dynamics Simulations of Liquid Water Using Various Long-Range Electrostatics Techniques. Mol. Phys. 2005, 103, 1945-1960.
    • (2005) Mol. Phys. , vol.103 , pp. 1945-1960
    • English, N.J.1
  • 58
    • 18744387415 scopus 로고    scopus 로고
    • Potential Energy Functions for Atomic-Level Simulations of Water and Organic and Biomolecular Systems
    • Jorgensen, W. L.; Tirado-Rives, J. Potential Energy Functions for Atomic-Level Simulations of Water and Organic and Biomolecular Systems. Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 6665-6670.
    • (2005) Proc. Natl. Acad. Sci. U. S. A. , vol.102 , pp. 6665-6670
    • Jorgensen, W.L.1    Tirado-Rives, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.