Langevin dipole

Tiic Langevin dipole method of Warshel and Levitt [Warshel and Levitt 1976] i.itermediate between a continuum and an explicit solvation model. A three-dimension... 

E is the field due to the solute charges alone. The Langevin dipole method has been wide used by Warshel in his studies of enzyme reactions (see Section 11.13.3). 

FIGURE 2.4. A schematic description of the Langevin Dipole model. The figure illustrates the three steps involved in constructing the model. 

Exercise 2.2. Implement the Langevin Dipole method in a computer program. Use this model to evaluate the solvation energy of the CH30 ion. 

Places the Langevin dipoles at grid points. I The (1 +r0) term is a distance dependent I dielectric constant for the non iterative LD I procedure ( See references 4). 

The Protein Dipoles-Langevin Dipoles (PDLD) Model... 

Langevin dipoles, 52, 53, 125 Langevin dipoles model, 49-53, 50. See also Protein dipoles-Langevin dipole model for catalytic effect of carbonic anhydrase, 199... 

LD model, see Langevin dipoles model (LD) Linear free-energy relationships, see Free energy relationships, linear Linear response approximation, 92,215 London, see Heitler-London model Lysine, structure of, 110 Lysozyme, (hen egg white), 153-169,154. See also Oligosaccharide hydrolysis active site of, 157-159, 167-169, 181 calibration of EVB surfaces, 162,162-166, 166... 

Page, M. I., and Jencks, W. P., entropic hypothesis of enzyme catalysis, 224-225 Papain, Cys-His proton transfer in, 140-143 Pauling, Linus, view of enzyme catalysis, 208 PDLD model, see Protein dipoles-Langevin dipoles model (PDLD)... 

Protein dipoles-Langevin dipoles model (PDLD), 123-125,124 Protein potential surfaces, see Enzyme potential surfaces... 

Although complete, fully polarizable QM/MM schemes are computationally demanding, a simplified version of this formalism was arguably the first QM/MM approach to be described (Warshel and Levitt 1976), and the method still sees some use today. The simplification involves replacing explicit, polarizable MM molecules with a three-dimensional grid of fixed, polarizable dipoles - each a so-called Langevin dipole (LD) as it is required to obey... 

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