Shailza Singh
A full understanding of biological function emerges only if we are able to integrate all relevant information at multiple levels of organization to recreate dynamic interactions. These dynamic interactions cannot be recreated purely by experimental observation and the only feasible approach is to develop mathematical and computational models which couple together the underlying complex interacting non-linear processes. It is thus particularly encouraging to revisit the force field parameterization on the basis of extended QM calculations (structures, energetics and phase transitions) in conjunction with available experimental information. Further levels of approximation can be built with the combination of important advances in methodology and computer codes. Moreover, the error controlled strategy applied for optimizing an empirical method for phospholipids is novel in this domain. Combining these strengths in an approach that builds membrane models, integrating adequate atomistic and electronic information, will represent a huge advance towards describing real membrane systems on a solid basis.
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