Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning
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The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied using a combination of density functional theory and molecular dynamics (MD) simulations-with hybrid ...
Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...
The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...
We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to opt ...
We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...
Supramolecular nanostructures with tunable dimensionalities are fabricated by deposition of benzene carboxylic acids on the Cu(110) surface. By tailoring the number and position of the functional moieties, the structure of the final molecular assemblies ca ...
We derive a Bohmian trajectory-based quantum dynamics approach for the calculation of adiabatic and nonadiabatic quantum effects in ab initio on-the-fly molecular dynamics simulations. The method is designed for calculations in the full, unconstrained, pha ...
We measured the rate of hole hopping between dye molecules on titanium dioxide nanocrystals using cyclic voltammetry. Dyes commonly used in the field of dye sensitized solar cells exhibited efficient intermolecular charge transport, showing apparent diffus ...
The ability to design proteins with high affinity and selectivity for any given small molecule is a rigorous test of our understanding of the physiochemical principles that govern molecular recognition. Attempts to rationally design ligand-binding proteins ...
A virtual or in silico screening approach makes it much easier to identify the molecular structure that best combines efficacy for a specific task with safety and minimum environmental or health impacts. In this approach, software is used to generate a lar ...