Valéry Weber

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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 used to model the contribution of X to protein stability and solution thermodynamics. We consider the reasons for successes and limitations of this approach by calculating and(More)
In this work, we present a novel parallelization scheme for a highly efficient evaluation of the Hartree-Fock exact exchange (HFX) in ab initio molecular dynamics simulations, specifically tailored for condensed phase simulations. Our developments allow one to achieve the necessary accuracy for the evaluation of the HFX in a highly controllable manner. We(More)
Examining the meaning of the peptide transfer free energy obtained from blocked (Gly) n and cyclic-diglycine model compounds 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 that a constant incremental change in free energy with(More)
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing contribution is given by the free energy required to create the solute-free coordination sphere (the observation volume) in bulk water. With the simple point charge/extended (SPC/E)(More)