Continuum Electrostatics: Methods and Applications to Ligand Design and Molecular Recognition
Autore
Marco Scarsi - Università di Zurigo - [1999]
Documenti
Abstract
A validation based on solvation energies (vacuum to water transfer) is not sufficient to justify the use of approximated models of electrostatics to rank ligand/protein complexes. A full validation should be based on energies in solution, i.e., solvation plus vacuum Coulomb energies, because of the anticorrelation between solvation and vacuum energies. The energy in solution is the relevant quantity in simulations of biological macromolecules and complexes.
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