2 papers
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…
cond-mat.soft2022
Hydration free energies of polypeptides from popular implicit solvent models versus all-atom simulation results based on molecular quasichemical theory
Rohan S. Adhikari, Arjun Valiya Parambathu, Walter G. Chapman +1
The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the…