Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase

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Machine learning for protein modeling faces significant challenges due to proteins' inherently dynamic nature, yet most graph-based machine learning methods rely solely on static structural information. Recently, the growing availability of molecular dynam ...

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Translation elongation plays an important role in regulating protein concentrations in the cell, and dysregulation of this process has been linked to several human diseases. In this study, we use data from ribo-seq experiments to model ribosome densities, ...

Macrocycles provide an attractive modality for drug development but the identification of ligands to targets of interest is hindered by the lack of large macrocyclic compound libraries for high-throughput screening. A strategy to efficiently synthesize lar ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

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In the domain of computational structural biology, predicting protein interactions based on molecular structure remains a pivotal challenge. This thesis delves into this challenge through a series of interconnected studies. The first chapter introduces th ...

The field of protein design has made remarkable progress over the past decade. Historically, the low reliability of purely structure-based design methods limited their application, but recent strategies that combine structure-based and sequence-based calcu ...

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 ...

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Organic semiconductors (OSCs) have emerged as promising active layers for photoanodes to drive photoelectrochemical (PEC) oxidation reactions. Interfacing an OSC with an inorganic electron transport layer (ETL) is key to enabling both high performance and ...

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 ...

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...

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Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase

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Local structural flexibility drives oligomorphism in computationally designed protein assemblies

Boosting Protein Graph Representations through Static-Dynamic Fusion

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Applications of the thawed Gaussian approximation to electronic spectroscopy

Towards improving full-length ribosome density prediction by bridging sequence and graph-based representations

Methods for high-throughput synthesis and screening of peptide libraries

Automated all-functionals infrared and Raman spectra

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Predicting protein interactions using geometric deep learning on protein surfaces

Opportunities and challenges in design and optimization of protein function

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

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Microsecond Time-Resolved Cryo-Electron Microscopy

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

Assessing the Charge Carrier Dynamics at Hybrid Interfaces of Organic Photoanodes for Solar Fuels

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Charging and Electric Field Effects on Hydrogen Molecules Physisorbed on Graphene

Secondary Structures of MERS-CoV, SARS-CoV, and SARS-CoV-2 Spike Proteins Revealed by Infrared Vibrational Spectroscopy