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A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry

Arghya Chakravorty1, Emilio Gallicchio2, Emil Alexov1

  • 1Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634.

Journal of Computational Chemistry
|January 31, 2019
PubMed
Summary

A new grid-based method accurately calculates molecular volume and surface area using a Gaussian atom model. This approach enhances molecular modeling, particularly for free energy calculations in computational chemistry.

Keywords:
Gaussian-based modelgrid-basedmolecularsurface areavolume

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