65 citations · 65 across the 3 of their papers we have counts for
3 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
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…