3 papers
physics.bio-ph2025
The Protein Force Field Plays a Crucial Role in Obtaining Accurate Macromolecular Ensembles of IDPs
Rohan S. Adhikari, Winnie H. Shi, Amanda B. Marciel +1
Intrinsically disordered proteins (IDPs) play a significant role in intracellular phenomena and are known to exist in an ensemble of inter-converting conformations in solution. Acc…
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-ph2023
Theory and modeling of molecular modes in the NMR relaxation of fluids
Thiago J. Pinheiro dos Santos, Betul Orcan-Ekmekci, Walter G. Chapman +2
Traditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems di…