The Gaussian Generalized Born model: application to small molecules.
This work presents a Generalized Born model for the computation of the electrostatic component of solvation energies which is based on volume integration. An analytic masking function is introduced to remove Coulombic singularities. This approach leads to analytic formulae for the computation of Born radii, which are differentiable to arbitrary order, and computationally straightforward to implement.
Grant
J A
JA
AstraZeneca Pharmaceuticals, Mereside, Macclesfield, Cheshire, UK. Andrew.Grant@astrazeneca.com
Pickup
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BT
Sykes
M J
MJ
Kitchen
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CA
Nicholls
A
A