M. K. Gilson, K. A. Sharp, and B. H. Honig, Calculating the electrostatic potential of molecules in solution: Method and error assessment, J. Comput. Chem. 9 (1988), no. 4, 327--335.  Home/Search   Document Not in Database   Summary   Related Articles   Check

....large molecules frequently involves the overlay of a cubic grid around the molecule and the region around it. Examples for the use of such grid includes (but is not limited to) the calculation of the electrostatic energy of the solute with the surrounding dielectric (e.g. with the program Delphi [1,2]) calculation of volume elements in various proximal regions around solute atoms [3] calculating solvent density from a simulation trajectory. Since the total number of gridpoints is inversely proportional to the cube of the gridsize, reduction of the gridsize to increase numerical precision ....

Gilson, M.K., Sharp, K. and Honig, B. Calculating the electrostatic potential of molecules in solution: method and error assessment. 1987, J. Comp. Chem. 9, 327-335

....in vacuum. The RF energy was calculated with the Field Integrated ElectroSTatic Approach (FIESTA) Sklenar et al. 1990) which uses an analytical virtual source technique for solving the Poisson equation and is less demanding than numerical finite difference (FD) methods (Davis et al. 1992; Gilson et al. 1988). A similar approach (using anti dipoles for solving the boundary problem) has been proposed by Davis (Davis, 1994) Oligo ribonucleotides of chain length 12 and 5 GGGCGNRAGCCU 3 sequences (Fig. 1; N stands for any base and R for purine, either G or A) were chosen as test cases for the method. ....

Gilson, M. K., Sharp, K. A. & Honig, B. H. (1988). Calculating the electrostatic potentials of molecules in solution: Method and error assessment. J. Comp. Chem. 9, 327-335.

....models. Two promising methods are in use (see Cramer Truhlar [60] for a detailed, up to date review) Cheaper models are based on solvent accessible surface area (Richmond [251] Wesson Eisenberg [343] Schiffer et al. 270] cf. Appendix 2. More realistic models (e.g. Gilson et al. [113], Nicholls Honig [223, 147] are based on an approximate solution of the Poisson Boltzmann equation r Delta [ x)r (x) Gamma (x) 2 sinh( x) Gamma4 ae(x) The solution of this nonlinear partial differential equation for the electrostatic potential (x) given model assumptions ....

M. K. Gilson, K. A. Sharp and B. H. Honig, Calculating the electrostatic potential of molecules in solution: methods and error assessment, J. Comput. Chem. 9 (1987), pp. 327-- 335.

....relationship between dielectric constants and solvation. In some cases this problem has been addressed by modifying the representation of the dielectric constant. In reality, however, the rigorous treatment of electrostatic interactions involves the solution of the Poisson Boltzmann equation [53, 183]. A number of reviews consider the treatment of electrostatic terms and solvation effects [38, 186] Other simple and computationally feasible implicit solvation models are based on empirical representations of the solvation energy. For these models the solvation energy of each functional group ....

M. K. Gilson, K. A. Sharp and B. H. Honig, Calculating the electrostatic potential of molecules in solution : Method and error assessment, J. Comput. Chem., 9, (1988), 327335.

No context found.

M. K. Gilson, K. A. Sharp, and B. H. Honig, Calculating the electrostatic potential of molecules in solution: Method and error assessment, J. Comput. Chem. 9 (1988), no. 4, 327--335.

Online articles have much greater impact   More about CiteSeer.IST   Add search form to your site   Submit documents   Feedback  

CiteSeer.IST - Copyright Penn State and NEC