title: Sculpting bespoke mountains: Determining free energies with basis expansions.
abstract: The intriguing behavior of a wide variety of physical systems, ranging from amorphous solids or glasses to proteins, is a direct manifestation of underlying free energy landscapes riddled with local minima separated by large barriers. Exploring such landscapes has arguably become one of statistical physics's great challenges. A new method is proposed here for uniform sampling of rugged free energy surfaces. The method, which relies on special Green's functions to approximate the Dirac delta function, improves significantly on existing simulation techniques by providing a boundary-agnostic approach that is capable of mapping complex features in multidimensional free energy surfaces. The usefulness of the proposed approach is established in the context of a simple model glass former and model proteins, demonstrating improved convergence and accuracy over existing methods.
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of Notre Dame du Lac, Notre Dame, Indiana 46556, USA.
authors.forename: Jonathan K
authors.initials: JK
authors.lastname: Whitmer
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Aaron M
authors.initials: AM
authors.lastname: Fluitt
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Lucas
authors.initials: L
authors.lastname: Antony
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Jian
authors.initials: J
authors.lastname: Qin
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: McGovern
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Juan J
authors.initials: JJ
authors.lastname: de Pablo