Multiscale and multiphysics methodologies have become an integral part of molecular modeling and simulation, and have been applied to various real-world problems that would have been out of reach without scale-bridging techniques. Techniques for systematically reducing the number of degrees of freedom to the essential ones, for coupling different levels of resolution, for exploring in an efficient way the conformational space, for exploring different time scales in a unitary scheme, are few examples of ideas employed to bridge scales in molecular simulation.
Such methods are physically relatively well-founded, and mathematically justified for particular cases, but are often difficult to apply to any realistic system. The focus of the special issue will be a critical discussion of some of the most popular methodologies in the field, that involve either multiple scales (in space and time) or heterogeneous coupling between different models (e.g. discrete and continuum models). Despite their merits, there is no systematic account of conceptual deficits or computational limitations, a gap to be filled by this special issue.
Beyond these considerations we also expect that the critical discussion will offer new research directions and stimulate exactly those collaborations among practitioners and theorists that are needed to tackle current challenges in molecular simulation.
This special issue addresses all researchers with a background in physics, mathematics and chemistry, interested in the use and development of molecular simulation and modeling tools that involve multiple physical models, a hierarchy of scales or multiple physical phenomena that occur simultaneously. A particularly important aspect of the proposed multidisciplinary project is to avoid addressing "success stories" of a particular method or its applications, but rather to frankly and critically discuss limitations of methods and open problems.
Call for papers: We would like to cordially invite further authors to submit their original research papers for this special issue along the lines described above. An extended description of the critical
aspects/open problems of the methods presented will be a stringent criterion of pre-selection of papers to be sent to referees.
Guest Editors: Luigi Delle Site and Carsten Hartmann, Institute for Mathematics Free University Berlin
Submission Deadline: 31 October 2014
For any queries please contact Luigi Delle Site,