A. Malhotra et al., UTILIZATION OF SHAPE DATA IN MOLECULAR MECHANICS USING A POTENTIAL BASED ON SPHERICAL HARMONIC SURFACES, Journal of computational chemistry, 15(2), 1994, pp. 190-199
This article introduces a novel potential function that allows the use
of topographical information in molecular modeling. Quantitative shap
e data are provided by techniques such as electron-microscopy-based th
ree-dimensional image reconstruction for large macromolecular assembli
es. Such data can provide important constraints for molecular mechanic
s. We represent topographical data by spherical harmonic surfaces, fir
st used by Max and Getzoff(21) for displaying molecular surfaces. A si
mple harmonic potential is used to constrain atoms within these spheri
cal harmonic surfaces. This potential was implemented in the yammp mol
ecular mechanics package.(27) Implementation details and results of se
veral test cases are discussed here. (C) 1994 by John Wiley and Sons,
Inc.