Fluctuating Charges

Rick S W and B J Berne 1996. Dynamical Fluctuating Charge Force Fields The Aqueous Solvation of Amides, Journal of the American Chemical Society 118 672-679. [Pg.269]

Rick S W, S J Stuart and B J Berne 1994. Dynamical Fluctuating Charge Force Fields Application to Liquid Water. Journal of Chemical Physics 101 6141-6156. [Pg.269]

Drude oscillators, Fluctuating charge, Molecular dynamics, CHARMM... [Pg.219]

The total electric field, E, is composed of the external electric field from the permanent charges E° and the contribution from other induced dipoles. This is the basis of most polarizable force fields currently being developed for biomolecular simulations. In the present chapter an overview of the formalisms most commonly used for MM force fields will be presented. It should be emphasized that this chapter is not meant to provide a broad overview of the field but rather focuses on the formalisms of the induced dipole, classical Drude oscillator and fluctuating charge models and their development in the context of providing a practical polarization model for molecular simulations of biological macromolecules [12-21], While references to works in which the different methods have been developed and applied are included throughout the text, the major discussion of the implementation of these models focuses... [Pg.220]

Thole s polarizability parameters were selected to optimize the molecular polarizabilities for a set of 16 molecules. The method was later expanded to fit 52 molecules [146], It must be emphasized that this electric-field damping method is totally independent of the polarization scheme used. For the Drude and fluctuating charge methods only /i(r) is required, whereas for methods based on induced dipoles both /i(r) and /2(r) are necessary. In the context of the induced dipole model other models were proposed since the formula of Thole does not provide enough attenuation. For example, in Ref. [152] the field is evaluated using... [Pg.234]

Applications of the fluctuating charge model have relied on iterative methods to determine the converged charges [52, 159, 164, 196] and for very large-scale systems, multilevel methods have also been developed [197, 198], MC methods have also been used with fluctuating-charge models [116, 194],... [Pg.241]

The polarizable fluctuating charge model in CHARMM results from the work of Patel, Brooks and co-workers [92, 214], The water model is based on the TIP4P-FQ model of Rick, Stuart and Berne [17], In the development of the force field the electronegativities and hardnesses were treated as empirical parameters and do not have any association with experimental or QM values, for example, from ionization energies and electron affinities of single atoms. [Pg.244]

The fitting of electronegativities and hardnesses is done independently of each other with the help of a reformulation of the fluctuating charge model in terms of a linear response model [117, 120, 210], In the presence of an external potential the electrostatic energy defined in Eq. (9-35) is ... [Pg.244]

Rick SW, Stuart SJ, Berne BJ (1994) Dynamical fluctuating charge force-fields - application to liquid water. J Chem Phys 101 (7) 6141—6156... [Pg.248]

Patel S, Brooks CL (2004) CHARMM fluctuating charge force field for proteins I parameterization and application to bulk organic liquid simulations. J Comput Chem 25(1) 1—15... [Pg.251]

Llanta E, Ando K, Rey R (2001) Fluctuating charge study of polarization effects in chlorinated organic liquids. J Phys Chem B 105(32) 7783-7791... [Pg.251]

Brodersen S, Wilke S, Leusen FJJ, Engel GE (2005) Comparison of static and fluctuating charge models for force-field methods applied to organic crystals. Cryst Growth Des 5(3) 925—933... [Pg.252]

Rick SW, Berne BJ (1996) Dynamical fluctuating charge force fields The aqueous solvation of amides. J Am Chem Soc 118(3) 672—679... [Pg.252]

Yang ZZ, Wu Y, Zhao DX (2004) Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters. J Chem Phys 120(6) 2541-2557... [Pg.253]

Medeiros M, Costas ME (1997) Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model. J Chem Phys 107(6) 2012-2019... [Pg.256]

Stern HA, Rittner F, Berne BJ, Friesner RA (2001) Combined fluctuating charge and polarizable dipole models application to a five-site water potential function. J Chem Phys 115(5) 2237-2251... [Pg.260]

Patel S, Brooks CL (2005) A nonadditive methanol force field bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model. J Chem Phys... [Pg.260]

Warren GL, Patel S (2007) Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water an assessment of simulation methodology and force field performance and transferability. J Chem Phys 127(6) 064509... [Pg.260]

Patel S, Brooks CL (2006) Fluctuating charge force fields recent developments and applications from small molecules to macromolecular biological systems. Mol Simul 32(3 1). 231—249... [Pg.260]

Patel, S., Mackerell, A. D., Brooks, C. L., CHARMM fluctuating charge force held for proteins. II. Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model, J. Comput. Chem. 2004, 25, 1504-1514... [Pg.513]

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