ARVO: A Fortran package for computing the solvent accessible surface area and the excluded volume of overlapping spheres via analytic equations
datasetposted on 06.12.2019 by Ján Buša, Jozef Džurina, Edik Hayryan, Shura Hayryan, Chin-Kun Hu, Ján Plavka, Imrich Pokorný, Jaroslav Skřivánek, Ming-Chya Wu
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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 macromolecules. 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... Title of program: ARVO Catalogue Id: ADUL_v1_0 Nature of problem Molecular mechanics computations, continuum percolations. Versions of this program held in the CPC repository in Mendeley Data ADUL_v1_0; ARVO; 10.1016/j.cpc.2004.08.002 ADUL_v2_0; ARVO-CL; 10.1016/j.cpc.2012.04.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)