Continuous development of schemes for parallel computing of the electrostatics in biological systems: implementation in DelPhi.

ABSTRACT: Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano-objects immersed in water and salt phase or other media. However, the electrostatics of large macromolecules and macromolecular complexes, including nano-objects, may not be obtainable via explicit methods and even the standard continuum electrostatics methods may not be applicable due to high computational time and memory requirements. Here, we report further development of the parallelization scheme reported in our previous work (Li, et al., J. Comput. Chem. 2012, 33, 1960) to include parallelization of the molecular surface and energy calculations components of the alg

SUBMITTER: Li C 

PROVIDER: S-EPMC3707979 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature