4.5k citations · 4.9k across the 15 of their papers we have counts for
15 papers
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries
Matteo Manica, Christoph Auer, Valery Weber +9
Information extraction and data mining in biochemical literature is a daunting task that demands resource-intensive computation and appropriate means to scale knowledge ingestion.…
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet +2
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts…
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…