Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm.
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Summary
This article proposes a simple and reliable method to eliminate these unreasonably distributed surface vertices generated in the original MT, which can save more than 60% of total analysis time of electrostatic potential, yet the loss in accuracy is almost negligible.
- Type
- article
- Published
- 2012-09-01
- Cited by
- 2,368
- References
- 30
- OpenAlex
- https://openalex.org/W2091439890
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:19297599
Keywords
Surface (topology), Tetrahedron, Algorithm, Computation, Grid
References
- An overview of halogen bonding
- σ-Holes, π-holes and electrostatically-driven interactions
- Regularised marching tetrahedra: improved iso-surface extraction
- Molecular surface generation using marching tetrahedra
- Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.
- The electrostatic potential: an overview
- Marching cube algorithm: review and trilinear interpolation adaptation for image-based dosimetric models.
- A comparison of mesh simplification algorithms
- Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity
- Model simplification using vertex-clustering
- Decimation of triangle meshes
- The fundamental nature and role of the electrostatic potential in atoms and molecules
- Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
- σ‐Hole bonding and hydrogen bonding: Competitive interactions
- Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)
- Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
- A new tetrahedral tesselation scheme for isosurface generation
- Efficient Implementation of Marching Cubes' Cases with Topological Guarantees
- Properties of atoms in molecules: atomic volumes
- Average local ionization energy: A review
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- A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds
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- Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine.
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