- Biology & Biomedicine
- Biochemistry and molecular biology
- Molecular modeling of polymers and biomolecules
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Molecular modeling of polymers and biomolecules
Doxastakis, Manolis Department of Chemical and Biomolecular Engineering, University of Houston, Houston, Texas.
- Hierarchical modeling
- Modeling the structure of membrane proteins
- Rheology of polymer liquids
- Related Primary Literature
- Additional Reading
The structure and properties of polymers and biomolecules are directly connected to their molecular architecture. Biomolecules, such as proteins, present a remarkably rich variety of complex three-dimensional arrangements based on the sequence of their building blocks (amino acids). Formation of different structures, because of subtle and often unknown changes in this sequence, can lead to improper functioning and numerous diseases. In materials design, custom synthesis of polymers with different functional groups aims at driving spontaneous self-assembly to desired patterns with nanometer-length features. Given the multitude of potential chemical groups that can be added through innovative chemistry, an a priori prediction of the thermodynamic and dynamic properties would significantly reduce expensive trial-and-error procedures. Molecular modeling provides such predictions by establishing a relationship between the chemical architecture and observed macroscopic behavior.
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