Unit
Laboratory of Computational Chemistry and Biochemistry
LaboratoryRelated publications (1,000)
Predicting protein interactions using geometric deep learning on protein surfaces
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 the ...
EPFL2024Chalcogen bonding catalysis
Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...
2024Solvation Free Energies from Machine Learning Molecular Dynamics
Nicola Marzari, Nicéphore Arthur François Bonnet
The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Amer Chemical Soc2024Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR
David Lyndon Emsley, Michael Allan Hope, Ümmügülsüm Günes, Manuel Cordova, Aditya Mishra
Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...
Weinheim2024Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy
Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...
Washington2024Antibodies expand the scope of angiotensin receptor pharmacology
Patrick Daniel Barth, Shuhao Zhang
G-protein-coupled receptors (GPCRs) are key regulators of human physiology and are the targets of many small-molecule research compounds and therapeutic drugs. While most of these ligands bind to their target GPCR with high affinity, selectivity is often l ...
2024Molecular imine cages with π-basic Au3(pyrazolate) faces
Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Noga Eren
One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...
2024Prolamins' 3D structure: A new insight into protein modeling using the language of numbers and shapes
This study combined protein modeling methods to generate the prolamins' fractions as precise as possible. Hence, gliadins, zeins, kafirins, hordeins, secalins, avenins and oryzins were generated based on their characteristics and disulfide mapping. Finding ...
Elsevier Sci Ltd2024Orientational Self-Sorting in Octahedral Palladium Cages: Scope and Limitations of the “cis Rule”
Kay Severin, Farzaneh Fadaei Tirani, Damien Wen Chen, Jean Charles Edouard de Montmollin, Atena-Bianca Solea
Octahedral coordination cages of the general formula Pd6L1212 were obtained by combining Pd(CH3CN)42 with heteroditopic N-donor ligands. Four different ligands were employed. These ligands have 3-pyridyl donor groups at one end and 4-pyridyl, ...
2024Carboxylic acid isomer-directed synthesis of CdS nanocluster isomers
Selective synthesis of nanocluster (NC) isomers with tailored structures holds significant importance for enhancing their applications. Here, we develop an effective strategy for the selective synthesis of CdS NC isomers through the judicious choice of a p ...
Royal Soc Chemistry2024