Thermodynamics of hydration from the perspective of the molecular quasichemical theory of solutions
DN Asthagiri, ME Paulaitis, LR Pratt - The Journal of Physical …, 2021 - ACS Publications
The quasichemical organization of the potential distribution theorem, molecular
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …
Regularizing binding energy distributions and the hydration free energy of protein cytochrome c from all-atom simulations
V Weber, D Asthagiri - Journal of Chemical Theory and …, 2012 - ACS Publications
By introducing an external field to temper short-range protein water interactions, we
regularize the statistical problem of calculating the hydration free energy, μex, of the protein …
regularize the statistical problem of calculating the hydration free energy, μex, of the protein …
[HTML][HTML] Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab …
The high-energy tail of the distribution of solute-solvent interaction energies is poorly
characterized for condensed systems, but this tail region is of principal interest in …
characterized for condensed systems, but this tail region is of principal interest in …
Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model
The hydration thermodynamics of the amino acid X relative to the reference G (glycine) or
the hydration thermodynamics of a small-molecule analog of the side chain of X is often …
the hydration thermodynamics of a small-molecule analog of the side chain of X is often …
[PDF][PDF] Protein solution thermodynamics: a quasichemical perspective of solvent effects
DS Tomar - 2014 - jscholarship.library.jhu.edu
The unfolded (U)<=> folded (F) transition of a polypeptide chain is only marginally stable,
with the net free energy change favoring F being typically about 5 kcal/mol (≈ the strength of …
with the net free energy change favoring F being typically about 5 kcal/mol (≈ the strength of …
Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
V Weber, S Merchant, D Asthagiri - arxiv preprint arxiv:1107.3871, 2011 - arxiv.org
The high-energy tail of the distribution of solute-solvent interaction energies is poorly
characterized for condensed systems, but this tail region is of principal interest in …
characterized for condensed systems, but this tail region is of principal interest in …