@article{73d8d3ed2afe4212b1d198bdd96c7a93,

title = "ARVO: A Fortran package for computing the solvent accessible surface area and the excluded volume of overlapping spheres via analytic equations",

abstract = "In calculating the solvation energy of proteins, the hydration effects, drug binding, molecular docking, etc., it is important to have an efficient and exact algorithms for computing the solvent accessible surface area and the excluded volume of macro-molecules. Here we present a Fortran package based on the new exact analytical methods for computing volume and surface area of overlapping spheres. In the considered procedure the surface area and volume are expressed as surface integrals of the second kind over the closed region. Using the stereographic projection the surface integrals are transformed to a sum of double integrals which are reduced to the curve integrals. MPI Fortran version is described as well. The package is also useful for computing the percolation probability of continuum percolation models.",

author = "Jan Bu{\v s}a and Jozef D{\v z}urina and Edik Hayryan and Shura Hayryan and Hu, {Chin Kun} and J{\'a}n Plavka and Imrich Pokor{\'n}y and Jaroslav Sk{\v r}iv{\'a}nek and Wu, {Ming Chya}",

note = "Funding Information: This work was partially supported by the National Science Council of the Republic of China (Taiwan) under Grant No. NSC 92-2112-M-001-063. The computations on SPP'2000 were carried out at the Laboratory of Information Technologies, Joint Institute for Nuclear Research (Russia). The investigations at LIT JINR, Dubna were supported in part by the Russian Found for Fundamental Research under Grant No. 02-01-00606. ",

year = "2005",

month = jan,

day = "1",

doi = "10.1016/j.cpc.2004.08.002",

language = "???core.languages.en_GB???",

volume = "165",

pages = "59--96",

journal = "Computer Physics Communications",

issn = "0010-4655",

number = "1",

}