Publications related to Allelopathic Activity of the Iron Chelator Anachelin-A Molecular Hybrid with a Dual Mode of Action

Combined Earth observations reveal the sequence of conditions leading to a large algal bloom in Lake Geneva

Damien Bouffard, Abolfazl Irani Rahaghi, Marco Toffolon, Oscar Rodrigo Sepúlveda Steiner, Rafael Sebastian Reiss, Frédéric Charles Soulignac

Freshwater algae exhibit complex dynamics, particularly in meso-oligotrophic lakes with sudden and dramatic increases in algal biomass following long periods of low background concentration. While the fundamental prerequisites for algal blooms, namely ligh ...

Springernature2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Dangerous acquaintances: the interplay between type IV pili and the type VI secretion system during Vibrio cholerae's environmental lifestyle

Simon Bernhard Otto

Cholera, caused by the bacterium Vibrio cholerae, has affected humanity throughout history and still impacts millions of people every year. Apart from being a human pathogen, V. cholerae is a common member of the aquatic environment. Due to this natural re ...

EPFL2024

Symbiotic nutrient cycling enables the long-term survival of Aiptasia in the absence of heterotrophic food sources

Anders Meibom, Nils Rädecker

Phototrophic Cnidaria are mixotrophic organisms that can complement their het- erotrophic diet with nutrients assimilated by their algal endosymbionts. Metabolic mod- els suggest that the translocation of photosynthates and their derivatives from the algae ...

2023

Vertical distribution and seasonal dynamics of planktonic cyanobacteria communities in a water column of deep mesotrophic Lake Geneva

Natacha Tofield-Pasche, Stéphane Joost, Tamar Kohn, Charlotte Gisèle Weil, Oliver Michele Selmoni, Anna Carratala Ripolles, Coralie Chappelier, Hannah Elisa Chmiel, Annie Sandrine Guillaume

Background: Temperate subalpine lakes recovering from eutrophication in central Europe are experiencing harmful blooms due to the proliferation of Planktothrix rubescens, a potentially toxic cyanobacteria. To optimize the management of cyanobacteria blooms ...

Frontiers Media SA2023

Coupled carbon and nitrogen cycling regulates the cnidarian–algal symbiosis

Anders Meibom, Stéphane Laurent Escrig, Nils Rädecker

Efficient nutrient recycling underpins the ecological success of cnidarian-algal symbioses in oligotrophic waters. In these symbioses, nitrogen limitation restricts the growth of algal endosymbionts in hospite and stimulates their release of photosynthates ...

Nature Research2023

Disentangling the effects of climate change and reoligotrophication on primary production in a large lake

Alfred Johny Wüest, Emile Barbe, Hugo Nicolás Ulloa Sánchez, Shubham Krishna

Climate change and reduction in nutrient loads have significant effects on primary production and phytoplankton growth dynamics. Since in the last few decades in many regions, nutrients in lakes were reduced simultaneously as the climate changed. Yet, it r ...

SPRINGER BASEL AG2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

The biofilm ecology of proglacial floodplain streams

Jade Brandani

Glacial forelands figure among the most dynamic landscapes on Earth, and their formation is currently accelerating given glacier shrinkage. Draining these forelands are streams hosting unique microbial communities, which have the capacity to impact both th ...

EPFL2023

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Two antagonistic response regulators control Pseudomonas aeruginosa polarization during mechanotaxis

Lorenzo Anton-Louis Talà, Alexandre Louis André Persat, Xavier Jean-Yves Pierrat, Marco Julian Kühn, Joanne Netter Engel

The opportunistic pathogen Pseudomonas aeruginosa adapts to solid surfaces to enhance virulence and infect its host. Type IV pili (T4P), long and thin filaments that power surface-specific twitching motility, allow single cells to sense surfaces and contro ...

WILEY2023

Improving algal bloom detection using spectroscopic analysis and machine learning: A case study in a large artificial reservoir, South Korea

Trung-Dung Hoang, Thanh Trung Huynh

The prediction of algal blooms using traditional water quality indicators is expensive, labor-intensive, and timeconsuming, making it challenging to meet the critical requirement of timely monitoring for prompt management. Using optical measures for foreca ...

ELSEVIER2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Felipe Herrera, Hatice Altug, Aurélian Michel John-Herpin

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023

Symbiotic nutrient exchange enhances the long-term survival of cassiosomes, the autonomous stinging-cell structures of Cassiopea

Cristina Martin Olmos, Anders Meibom, Niclas Heidelberg Lyndby, Gaëlle Delphine Toullec, Nils Rädecker, Claudia Isabella Pogoreutz, Guilhem Maurice Louis Banc-Prandi

Medusae of the widely distributed upside-down jellyfish Cassiopea release autonomous, mobile stinging structures. These so-called cassiosomes play a role in predator defense and prey capture, and are major contributors to “contactless” stinging incidents i ...

2023

Atomic-level structure determination of amorphous molecular solids by NMR

Manuel Cordova, Arthur César Pinon, David Lyndon Emsley, Pinelopi Moutzouri

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023