Computational studies of Ras and PI3KUntil recently, experimental techniques in molecular cell biology have been the primary means to investigate biological risk upon space radiation. However, computational modeling provides an alternative theoretical approach, which utilizes various computational tools to simulate proteins, nucleotides, and their interactions. In this study, we are focused on using molecular mechanics (MM) and molecular dynamics (MD) to study the mechanism of protein-protein binding and to estimate the binding free energy between proteins. Ras is a key element in a variety of cell processes, and its activation of phosphoinositide 3-kinase (PI3K) is important for survival of transformed cells. Different computational approaches for this particular study are presented to calculate the solvation energies and binding free energies of H-Ras and PI3K. The goal of this study is to establish computational methods to investigate the roles of different proteins played in the cellular responses to space radiation, including modification of protein function through gene mutation, and to support the studies in molecular cell biology and theoretical kinetics models for our risk assessment project.
Document ID
20050217304
Acquisition Source
Johnson Space Center
Document Type
Conference Paper
Authors
Ren, Lei (Universities Space Research Association Houston, TX, United States)
Cucinotta, Francis A. (NASA Johnson Space Center Houston, TX, United States)
Date Acquired
August 23, 2013
Publication Date
January 1, 2004
Subject Category
Life Sciences (General)
Meeting Information
Meeting: 3rd International Workshop on Space Radiation