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physics.chem-ph2024
Quantifying the Errors Introduced by Continuum Scattering Models on the Inferred Structural Properties of Proteins
Rohan S. Adhikari, Dilipkumar N. Asthagiri, Walter G. Chapman
Atomistic force fields that are tuned to describe folded proteins predict overly compact structures for intrinsically disordered proteins (IDPs). To correct this, improvements in f…
physics.chem-ph2019
System size dependence of hydration shell occupancy
D. Asthagiri, Dheeraj Singh Tomar
The free energies to evacuate the first hydration shell around a solute and a cavity defined by the first hydration shell depend on the system size. This observation interpreted wi…