Массовые вычисления электростатических потенциалов и карт молекулярных поверхностей белков и нуклеиновых кислот в распределенной компьютерной среде: организация и алгоритмы

Abstract

The two key factors determining processes of transcription and translation within each single cell are the distributions of electrostatic potential, and the molecular surface structures of nucleic acids, of transcription factors, and of their complexes. However, calculations of electrostatic potentials and molecular surface maps are time consuming and require too much computer resources. To resolve the issues, we have developed a technology and a software for calculations in a distributed computational media containing thousands of processor cores.