Abstract
Solvation is an elementary process in nature and is of paramount importance to many sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann (PB) equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory and have some severe limitations. We have introduced differential geometry based multiscale solvation models which allow the solvent-solute interface, electrostatic potential, and even electron densities to be determined by the variation of a total free energy functional. Our models are utilized to evaluate the solvation free energies, protein-protein binding affinities, ion channel charge transport etc. This is primarily joint work with Professor Guowei Wei and Nathan Baker.
| Original language | American English |
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| State | Published - Feb 19 2013 |
| Event | Invited speaker at the Workshop on Mathematical Challenges in Biomolecular and Biomedical Imaging and Visualization, Mathematical Bioscience Institute, Ohio State University - Duration: Feb 19 2013 → … |
Conference
| Conference | Invited speaker at the Workshop on Mathematical Challenges in Biomolecular and Biomedical Imaging and Visualization, Mathematical Bioscience Institute, Ohio State University |
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| Period | 02/19/13 → … |
Keywords
- Biomolecular systems
- Differential geometry
- Electrostatic analysis
- Implicit solvent models
- Multiscale solvation models
- Poisson-Boltzmann equation
- Solvation
DC Disciplines
- Mathematics