Enhancing X-Ray Crystallography with Molecular Dynamics Simulations
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X-ray crystallography provides a snapshot of a molecular structure. This works well for rigid structures, like crystals, but…
Polarizable Atomic Multipole X-Ray Refinement: Particle Mesh Ewald Electrostatics for Macromolecular Crystals
Overview of attention for article published in Journal of Chemical Theory and Computation, March 2011
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