2 citations · 2 across the 3 of their papers we have counts for
3 papers
Using binding free energy to guide ligand design
Charles F. F. Karney, Jason E. Ferrara, Clay D. Spence
The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimati…
Modeling molecules with constraints
Charles F. F. Karney, Jason E. Ferrara
Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulti…
Method for Computing Protein Binding Affinity
Charles F. F. Karney, Jason E. Ferrara, Stephan Brunner
A Monte Carlo method is given to compute the binding affinity of a ligand to a protein. The method involves extending configuration space by a discrete variable indicating whether…