---
res:
  bibo_abstract:
  - Computing the volume occupied by individual atoms in macromolecular structures
    has been the subject of research for several decades. This interest has grown
    in the recent years, because weighted volumes are widely used in implicit solvent
    models. Applications of the latter in molecular mechanics simulations require
    that the derivatives of these weighted volumes be known. In this article, we give
    a formula for the volume derivative of a molecule modeled as a space-filling diagram
    made up of balls in motion. The formula is given in terms of the weights, radii,
    and distances between the centers as well as the sizes of the facets of the power
    diagram restricted to the space-filling diagram. Special attention is given to
    the detection and treatment of singularities as well as discontinuities of the
    derivative.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Herbert
      foaf_name: Edelsbrunner, Herbert
      foaf_surname: Edelsbrunner
      foaf_workInfoHomepage: http://www.librecat.org/personId=3FB178DA-F248-11E8-B48F-1D18A9856A87
    orcid: 0000-0002-9823-6833
  - foaf_Person:
      foaf_givenName: Patrice
      foaf_name: Koehl, Patrice
      foaf_surname: Koehl
  bibo_doi: 10.1073/pnas.0537830100
  bibo_issue: '5'
  bibo_volume: 100
  dct_date: 2003^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0027-8424
  dct_language: eng
  dct_publisher: National Academy of Sciences@
  dct_title: The weighted-volume derivative of a space-filling diagram@
  fabio_hasPubmedId: '12601153'
...