11 citations · 12 across the 6 of their papers we have counts for
6 papers
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…
Long-Range Interactions Dominate the Inverse-Temperature Dependence of Polypeptide Hydration Free Energies
Dheeraj S. Tomar, Michael E. Paulaitis, Lawrence R. Pratt +1
Direct, all-atom calculations of the free energy of hydration of aqueous deca-alanine structures --- holistically including backbone and side-chain interactions together --- show t…
Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides
Dheeraj S. Tomar, Niral Ramesh, D. Asthagiri
We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water an…
Role of hydration and intramolecular interactions in the helix-coil transition and helix-helix assembly in a deca-alanine peptide
Dheeraj S. Tomar, Valery Weber, B. M. Pettitt +1
For a model deca-alanine peptide the cavity (ideal hydrophobic) contribution to hydration favors the helix state in the coil-to-helix transition and the paired helix bundle in the…
Conditional solvation of isoleucine in model extended and helical peptides: context dependence of hydrophobic hydration and the failure of the group-transfer model
Dheeraj Tomar, Valéry Weber, B. M. Pettitt +1
The hydration thermodynamics of the GXG tripeptide relative to the reference GGG is often used to define the conditional hydration contribution of X. This quantity or the hydration…
Examining the meaning of the peptide transfer free energy obtained from blocked (Gly)_n and cyclic-diglycine model compounds
D. Asthagiri, D. S. Tomar, V. Weber
In experiments, the free energy of transferring the peptide group from water to an osmolyte solution is obtained using the transfer free energy of (Gly)_n with the added assumption…