Optimizing ligand charges for maximum binding affinity. A solvated interaction energy approach
Article Abstract:
The ways in which the optimal atom-centered charges can be calculated quite readily from a simple quadratic polynomial are presented with co-efficients derivable from a few continuum (BEM) solution of the Poisson equation. The results show how electrostatics provides a mechanism for binding site specificity for a given ionic valency.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes
Article Abstract:
The lambda-dynamics approach to free energy simulations applied the host-guest system of beta-cyclodextrin interacting with a series of monosubstituted benzenes. The study shows that an excellent correlation is obtained between the free energies derived from lambda-dynamics and free energy perturbation results.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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- Abstracts: Effect of trehalose on alkaline transition of cytochrome-c. Efficient sampling of ligand orientations and conformations in free energy calculations using the lambda-dynamics method
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