In this talk I will review our approaches to establish consistent models and methods to study the interactions of small molecules with their biological receptors, proteins and nucleic acids. Several novel approaches will be highlighted, including MATCH for consistent force field interpolation/extrapolation, constant pH molecular dynamics for studying interactions in proteins and nucleic acids and multi-site lambda dynamics for free energy based calculations on these systems.

Consistent modeling of protein/nucleic acid small molecule interactions from free energies to ionization equilibrium

245th National Meeting (2013)

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