65 citations · 65 across the 4 of their papers we have counts for
5 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…
Drug design principles from electric field calculations: understanding SARS-CoV-2 main protease interaction with X77 non-covalent inhibitor
Valerie Vaissier Welborn
Fast and effective drug discovery processes rely on rational drug design to circumvent the tedious and expensive trial and error approach. However, accurate predictions of new reme…
The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends
Wan-Lu Li, Christianna N. Lininger, Valerie Vaissier Welborn +4
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevan…
Interplay of Water and a Supramolecular Capsule for Catalysis of Reductive Elimination Reaction from Gold
Valerie Vaissier Welborn, Wan-Lu Li, Teresa Head-Gordon
Supramolecular assemblies have gained tremendous attention due to their apparent ability to catalyze reactions with the efficiencies of natural enzymes. Using Born-Oppenheimer mole…
Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase
Valerie Vaissier Welborn, Teresa Head-Gordon
We report the effect of conformational dynamics on the fluctuations of electric fields in the active site of the enzyme Ketosteroid Isomerase (KSI). While KSI is considered rigid w…