95 citations · 228 across the 15 of their papers we have counts for
17 papers
Variational Formulation of Local Molecular Field Theory
David M. Rogers
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting…
Theoretical Analysis of Divalent Cation Effects on Aptamer Recognition of Neurotransmitter Targets
Douaki Ali, Stuber Annina, Hengsteler Julien +6
Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization of the specific aptamer sequences in solutions mimicking the in vivo…
Protein Conformational States: A First Principles Bayesian Method
David M. Rogers
Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes…
Range separation: The divide between local structures and field theories
David M. Rogers
This work presents parallel histories of the development of two modern theories of condensed matter: the theory of electron structure in quantum mechanics, and the theory of liquid…
Dual Characterization of the Ornstein-Zernike Equation in Moment Space
David M. Rogers
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly…
Fluctuation Theory of Ionic Solvation Potentials
David M. Rogers
This work presents a rigorous statistical mechanical theory of solvation free energies, specifically useful for describing the long-range nature of ions in an electrolyte solution.…