Special Topic Collection: Molecular Scale Modeling of Biological Molecules at Interfaces
Biointerphases is soliciting research articles, reviews and tutorials for publication in a Special Topic Collection dedicated to the recent advances and insights provided by molecular scale simulations of biological molecules at interfaces. In the field of molecular scale simulations, the interaction of biological molecules at interfaces is an area very rich in terms of the number of interesting applications which benefit from these simulations. Additionally, this field continues to lead to the development of interesting novel simulation methods and improved forcefields describing the interaction of the biological materials with the interface in order to allow the simulations to provide insightful results within these applications.
Topics covered include, but are not limited to:
- Descriptions of novel simulation methods that have been applied to investigate the behavior of biological molecules at interfaces, such as:
- Enhanced sampling methods for studying the permeation of molecules across an interface or for predicting the structure of peptide or DNA/RNA strand at an interface.
- Multi-resolution approaches for studying the multiple time and length scales that can be important in such studies.
- Reports of forcefield developments for better modeling the interaction of biological molecules at non-biological interfaces, which still proves to be an area where more development is required in order to accurately reproduce the energetics within this type of system.
- New results in investigating biological systems at interfaces. This can range in size from single molecule (e.g. peptide or DNA/RNA strand) to an aggregate of mole-cules (e.g. a lipid bilayer or peptide aggregate) to coarse grain representations of cells interacting with biological or material interfaces or at the air/water interface.
- Critical and historical reviews of the science in this general area.
Chris Lorenz, Kings College London, UK