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20032020
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.9k across the 15 of their papers we have counts for

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physics.bio-ph2015

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…

physics.bio-ph2013

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…