Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations
- Valéry Weber
- Safir Merchant
- et al.
- 2011
- Journal of Chemical Physics
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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5 results for D. Asthagiri
Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide
- Dheeraj S. Tomar
- Valéry Weber
- et al.
- 2015
- Journal of Physical Chemistry B
Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model
- Dheeraj S. Tomar
- Valéry Weber
- et al.
- 2014
- Journal of Physical Chemistry B
Solvation free energy of the peptide group: Its model dependence and implications for the additive-transfer free-energy model of protein stability
- Dheeraj S. Tomar
- D. Asthagiri
- et al.
- 2013
- Biophysical Journal
Regularizing binding energy distributions and the hydration free energy of protein cytochrome C from all-atom simulations
- Valéry Weber
- D. Asthagiri
- 2012
- JCTC