article · Figshare · 2016

Analytical Algorithm for Molecular Modeling

Attilio Immirzi (2469385)

Cited by 0Open access

Abstract

A molecular modeling procedure, based on internal coordinates and strictly analytical even in the most\nintricated cases, is described. Internal coordinates, always nonredundant, become mutually independent and\ncan be varied without constraints. Structural refinement from diffraction data (Least-square method, LS)\ncan be done using the classical Gauss−Newton approach and avoiding Lagrange multipliers. A comparative\ntest done using published data has shown that while the new method gives rise to a structural refinement in\nperfect agreement with the known structure, the traditional methods (<b>z</b>-matrix and constraints based) does\nnot work.

Cite this paper

APA 7

(2469385), A. I. (2016). Analytical Algorithm for Molecular Modeling. Figshare. https://doi.org/10.1021/ci700225x.s004

MLA 9

(2469385), Attilio Immirzi. “Analytical Algorithm for Molecular Modeling.” Figshare, 2016, https://doi.org/10.1021/ci700225x.s004.

Chicago

(2469385), Attilio Immirzi. 2016. “Analytical Algorithm for Molecular Modeling.” Figshare. https://doi.org/10.1021/ci700225x.s004.

Harvard

(2469385), A.I. (2016) ‘Analytical Algorithm for Molecular Modeling’, Figshare. Available at: https://doi.org/10.1021/ci700225x.s004.

BibTeX

@article{24693852016analytical,
  title = {{Analytical Algorithm for Molecular Modeling}},
  author = {(2469385), Attilio Immirzi},
  journal = {Figshare},
  year = {2016},
  doi = {10.1021/ci700225x.s004}
}

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