Concept
Molecular machine
Related publications (429)
Rational design of protein switches: applications in synthetic biology and cancer immunotherapy
Synthetic biology aims to engineer cells as miniature biological devices to sense, process, and respond to exogenous stimuli. Protein switches are designed to sense and respond to various molecular queues in a fast and specific manner, which fits the requi ...
EPFL2022Mass transport of water vapor and ions from Å-scale graphene nanopores
Hydrodynamics at the nanoscale involves both fundamental study and application of fluid and mass transport phenomena in nanometer-sized confinements. Nanopores in single-layer graphene can be highly attractive for exploring the molecular transport of gas a ...
EPFL2022Single nucleotide polymorphism determines constitutive versus inducible type VI secretion in Vibrio cholerae
Melanie Blokesch, Sandrine Stutzmann, Alexis Joseph Proutière, Loriane Bader, Natalia Carolina Drebes Dorr, Milena Jadwiga Jaskolska
Vibrio cholerae is a well-studied human pathogen that is also a common inhabitant of marine habitats. In both environments, the bacterium is subject to interbacterial competition. A molecular nanomachine that is often involved in such competitive behavior ...
2022Assessing the persistence of chalcogen bonds in solution with neural network potentials
Rubén Laplaza Solanas, Frédéric Célerse, Veronika Juraskova
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
2022OSCAR: an extensive repository of chemically and functionally diverse organocatalysts
Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Alberto Fabrizio, Sergio Vela Llausi, Simone Gallarati
The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...
ROYAL SOC CHEMISTRY2022Visible light activated BINOL-derived chiroptical switches based on boron integrated hydrazone complexes
Chiral optical switches, which use light to control chirality in a reversible manner, offer unique properties and fascinating prospects in the areas of molecular switching and responsive systems, new photochromic materials and molecular data processing and ...
ROYAL SOC CHEMISTRY2022Acid-base-induced fac → mer isomerization of luminescent iridium(iii) complexes
Kay Severin, Farzaneh Fadaei Tirani, Albert Ruggi, Anastasia Gitlina, Carolina Luciana Plaice
Luminescent Ir(C^N)3 complexes (C^N = cyclometalated arylpyridine ligand) exist in the form of two stable isomers with distinct photophysical and electrochemical properties: fac and mer. Herein, we show that fac-Ir(C^N)3 complexes can be converted into the ...
2022Microscopic picture of paraelectric perovskites from structural prototypes
Nicola Marzari, Giovanni Pizzi, Michele Kotiuga, Boris Kozinsky
We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
AMER PHYSICAL SOC2022Probing Surfactant Bilayer Interactions by Tracking Optically Trapped Single Nanoparticles
Olivier Martin, Jeonghyeon Kim
Single-particle tracking and optical tweezers are powerful techniques for studying diverse processes at the microscopic scale. The stochastic behavior of a microscopic particle contains information about its interaction with surrounding molecules, and an o ...
WILEY2022Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations
Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner
The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...
ROYAL SOC CHEMISTRY2022