Co-solvent Simulations in Drug Design

Dear Colleagues,

Molecular dynamics simulations have become the gold standard for studying structural and functional properties of biologically relevant molecules, finding numerous applications in modern structure-based drug design. Inspired by fragment-based design and X-ray crystallography, these simulations have been extended to include small, fragment-like molecules (co-solvents) in addition to natural solvent molecules (water). During simulation, these molecules tend to naturally concentrate at protein structures with matching interaction counterparts, thus demasking sites with increased propensity for ligand or protein binding. This offers many potential applications in rational drug design including druggability assessment and identification of cryptic pockets, induced-fit effects, or allosteric binding sites.

Original manuscripts and reviews dealing with further development, refinement, or application of co-solvent simulations with respect to drug design are welcome.

Dr. Martin Smiesko
Guest Editor

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