Cottrell Scholar Awards - 2017
Modeling Complex Solvents at Molecular Interfaces: Extracting Information and Improving Accuracy
Computer modeling is an essential tool for understanding the physical basis of molecular recognition in problems such as self-assembly, molecular signaling and drug design, but no biological molecular process occurs in a vacuum – all are surrounded by various liquids, which scientists term the “solvent environment.”
A solvent is a liquid in which substances (or solutes) are dissolved forming a solution; water is the most widely available solvent and can dissolve many substances. But the list certainly doesn’t stop there, especially inside living organisms. There currently exist various computer modeling systems to help researchers envision simulations and make thermodynamic calculations applicable to chemical reactions and biological processes that take place in solvent environments.
Tyler Luchko, Department of Physics and Astronomy, California State University, Northridge, has received a Cottrell Scholar Award from Research Corporation for Science Advancement to extend the usefulness of one particular modeling approach, the 3D-RISM theory of molecular solvation, in order to capture physical details of acidic and basic solvent environments and deliver detailed information of solvent organization.
“The long-term goal of this research is the first-principles understanding of molecular recognition and the role of solvent,” Luchko said. The term “molecular recognition” refers to the interaction between two or more molecules, often the first step in many biological processes.
Luchko and his associates are particularly interested in developing modeling data to handle co-solvents, like ions, that are at low concentrations in the bulk liquid but can be highly localized around biomolecules. “Explicit solvent models provide molecular detail and the greatest accuracy, but computational cost limits their use when co-solvents are present at less than 0.1 moles/liter, as is the case for most acid and base solutions,” he said.
If their work is successful it will enable new physical insights into molecular interactions by improving our understanding of what actually happens during molecular recognition and providing new, more detailed data on the thermodynamics of this process.
There is also an education component to the Cottrell Scholar Award. Luchko intends to use some of the funding to address major obstacles in attrition (commonly 50%) by improving academic preparation, time-to-completion, motivation and supervision at the individual, classroom and programmatic levels in physics and related classes.