WaterMap

With WaterMap, efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites. Entropy and enthalpy are computed for each hydration site and energy terms are computed relative to bulk solvent. WaterMap has been applied to a wide range of systems including enzymes, GPCRs, bromodomains, nucleic acids, and protein-protein interfaces. WaterMap presents the computed results graphically for easy visualization of hydration sites, making interpretation of SAR intuitive and offers insights to possible design routes to improve potency and selectivity.

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