Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
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Christine Peter | Nico F A van der Vegt | C. Peter | N. V. D. van der Vegt | Jiawei Shen | Jia-Wei Shen | Chunli Li | Chunli Li
[1] Alexander Lukyanov,et al. Versatile Object-Oriented Toolkit for Coarse-Graining Applications. , 2009, Journal of chemical theory and computation.
[2] Gregory C Rutledge,et al. Evaluating the transferability of coarse-grained, density-dependent implicit solvent models to mixtures and chains. , 2009, The Journal of chemical physics.
[3] S. Weerasinghe,et al. A Kirkwood–Buff derived force field for sodium chloride in water , 2003 .
[4] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[5] Jan Fischer,et al. Modeling of aqueous poly(oxyethylene) solutions. 2. Mesoscale simulations. , 2008, The journal of physical chemistry. B.
[6] Julien Michel,et al. Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations. , 2008, The journal of physical chemistry. B.
[7] P. Kollman,et al. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models , 1992 .
[8] A. Mark,et al. Coarse grained model for semiquantitative lipid simulations , 2004 .
[9] Henry Bock,et al. Mesoscale modeling of complex binary fluid mixtures: towards an atomistic foundation of effective potentials. , 2006, The Journal of chemical physics.
[10] José Mario Martínez,et al. PACKMOL: A package for building initial configurations for molecular dynamics simulations , 2009, J. Comput. Chem..
[11] Kurt Kremer,et al. Multiscale simulation of soft matter systems. , 2010, Faraday discussions.
[12] Gregory A Voth,et al. A multiscale coarse-graining method for biomolecular systems. , 2005, The journal of physical chemistry. B.
[13] G. Voth. Coarse-Graining of Condensed Phase and Biomolecular Systems , 2008 .
[14] R. Robinson,et al. Tables of osmotic and activity coefficients of electrolytes in aqueous solution at 25° C , 1949 .
[15] Alexander P. Lyubartsev,et al. OSMOTIC AND ACTIVITY COEFFICIENTS FROM EFFECTIVE POTENTIALS FOR HYDRATED IONS , 1997 .
[16] Kurt Kremer,et al. Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates , 1998 .
[17] Alessandra Villa,et al. Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water. , 2010, Journal of chemical theory and computation.
[18] Margaret E. Johnson,et al. Representability problems for coarse-grained water potentials. , 2007, The Journal of chemical physics.
[19] A. Lyubartsev,et al. Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[20] Berk Hess,et al. Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity. , 2006, Physical review letters.
[21] Siewert J Marrink,et al. Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites. , 2011, Physical chemistry chemical physics : PCCP.
[22] Martin Neumann,et al. Dipole moment fluctuation formulas in computer simulations of polar systems , 1983 .
[23] B. Roux,et al. Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions , 2010 .
[24] B. Hess,et al. Cation specific binding with protein surface charges , 2009, Proceedings of the National Academy of Sciences.
[25] Peter J Bond,et al. Insertion and assembly of membrane proteins via simulation. , 2006, Journal of the American Chemical Society.
[26] Wataru Shinoda,et al. Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants , 2007 .
[27] Florian Müller-Plathe,et al. Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back. , 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.
[28] William George Noid,et al. Extended ensemble approach for deriving transferable coarse-grained potentials , 2009 .
[29] Kurt Kremer,et al. Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene , 2007 .
[30] Ilpo Vattulainen,et al. Multiscale modeling of emergent materials: biological and soft matter. , 2009, Physical chemistry chemical physics : PCCP.
[31] R. L. Henderson. A uniqueness theorem for fluid pair correlation functions , 1974 .
[32] Kurt Kremer,et al. Classical simulations from the atomistic to the mesoscale and back: coarse graining an liquid crystal. , 2008, Soft matter.
[33] K. Binder,et al. Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment. , 2008, The Journal of chemical physics.
[34] Kurt Kremer,et al. Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities , 2009 .
[35] T. Darden,et al. A smooth particle mesh Ewald method , 1995 .
[36] K. Pitzer,et al. Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent , 1973 .
[37] Berk Hess,et al. Osmotic coefficients of atomistic NaCl (aq) force fields. , 2006, The Journal of chemical physics.
[38] Dirk Reith,et al. Deriving effective mesoscale potentials from atomistic simulations , 2002, J. Comput. Chem..
[39] Michael L. Klein,et al. A coarse grain model for n-alkanes parameterized from surface tension data , 2003 .
[40] Gregory A Voth,et al. Coarse-grained peptide modeling using a systematic multiscale approach. , 2007, Biophysical journal.
[41] Gerrit Groenhof,et al. GROMACS: Fast, flexible, and free , 2005, J. Comput. Chem..
[42] Berk Hess,et al. LINCS: A linear constraint solver for molecular simulations , 1997 .
[43] Gregory C Rutledge,et al. A novel algorithm for creating coarse-grained, density dependent implicit solvent models. , 2008, The Journal of chemical physics.
[44] Alessandra Villa,et al. Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation. , 2009, Physical chemistry chemical physics : PCCP.
[45] Roland Faller,et al. State point dependence of systematically coarse–grained potentials , 2007 .
[46] J. Dzubiella,et al. Structure-thermodynamics relation of electrolyte solutions. , 2009, The Journal of chemical physics.