Mehler model

T. Solmajer and E. L. Mehler, Modeling solvent effects in molecular dynamics... 

Mehler, E.L., Self-consistent, nonorthogonal group function approximation An ab initio approach for modelling interacting fragments and environmental effects. J. Mathematical Chemistry (1992) 10 57-91. 

In the method proposed by Solmajer and Mehler for modeling the effects of bulk solvent in protein simulations, the functional form for the configurational energy of the system is obtained by adding an external potential Vext for restraining the dynamics of solvent molecules to the standard potential energy function in Equation 1 to give... 

Hassan SA, Mehler EL. A general screened Coulomb potential based implicit solvent model calculation of secondary structure of small peptides. Int J Quant Chem 2001 83 193-202. 

Mehler, E.L., Hassan, S.A., Kortagere, S., Weinstein, H. Ab initio computational modeling of loops in G-protein-coupled receptors lessons from the crystal structure of rhodopsin. Proteins 2006,64(3), 673-90. 

Hassan, S.A., Mehler, E.L., Zhang, D., Weinstein, H. Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials. Proteins 2003, 51(1), 109-25. 

Hassan. S.A. Mehler. E.L. A eritieal analysis of continuum electrostatics The screened Coulomb potential-implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins. Prot. Struct. Funct. Genet. 2002. 47 (1), 45-61. 

The chemical bonds of a molecule are not isolated, but they are in the electrostatic field of each other—an effect which can be accounted for even in strictly localized models (Malrieu 1977). This can be done by defining the effective bond Hamiltonians analogously to the group function theory (McWeeny 1959, Mehler 1977, 1981). The effective Hamiltonians will be used to write the local Schrodinger equations for each bond, which determine the expansion coefficients of the SLGs ... 

Mehler, E.L., Petiole, X., Hassan, S.A Weinstein, H. (2002). Key issues in the computational simulation of GPCR function representation of loop domains. / Comput Aided Mol Des, Vol.16, No.ll, p>p. 841-53 Mizutani, MY., Tomioka, N. Itai, A. (1994). Rational automatic search method for stable docking models of protein and ligand. J Mol Biol, Vol.243, No.2, pp. 310-26 Moore, G. (1965). Cramming more components onto integrated circuits Electronics, Vol.38, No.8, pp. 

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