ELF Details

ELF employs the continuum approximation wherein the solvent is modeled as a structureless medium of specified relative permittivity . The absence of explicit solvent molecules results in a substantial savings in CPU time and memory that is essential for modeling medium and large molecules in vivo.

ELF resembles the well-known product DelPhi developed at Columbia University by Barry Honig and coworkers. However ELF goes beyond DelPhi in that the analytic energy gradient is computed with respect to Cartesian atomic displacements. This allows ELF to be directly incorporated into a molecular dynamics simulation as a computationally "cheap" means of investigating solvent-based effects on molecular conformation. Solvent effects are known to greatly impact drug-substrate interactions. Hence the raison d’ętre for ELF: pharmaceutical companies can more efficiently use molecular modeling in their drug development process.

The following models are available within ELF:

ELF is completely documented both in hard text and electronically as HTML script.

ELF is available from within the InsightII graphical user interface. The DISCOVER molecular mechanics/dynamics program interfaces with ELF with an IPC (Inter-Process Connection).

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