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Publications associées (30)

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Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Polymer or polycondensate based on peptide, linker and optionally other monomers and method for preparing the same

Li Tang, Lixia Wei, Yu Zhao

The present invention concerns a method for producing polymers suitable as carrier-free delivery system of bioactive molecules, in particular bioactive peptides. The method comprises the polycondensation of one or more different monomers, including monomer ...

2021

Spatio-temporal modeling of the crowding conditions and metabolic variability in microbial communities

Vassily Hatzimanikatis, Liliana Angeles Martinez

The metabolic capabilities of the species and the local environment shape the microbial interactions in a community either through the exchange of metabolic products or the competition for the resources. Cells are often arranged in close proximity to each ...

2021

Novel irreversible covalent BTK inhibitors discovered using DNA-encoded chemistry

Sevan Mleh Habeshian

Libraries of DNA-Encoded small molecules created using combinatorial chemistry and synthetic oligonucleotides are being applied to drug discovery projects across the pharmaceutical industry. The majority of reported projects describe the discovery of rever ...

PERGAMON-ELSEVIER SCIENCE LTD2021

Succinimidyl Carbonate-Based Amine-Reactive Polymer Brushes: Facile Fabrication of Functional Interfaces

Harm-Anton Klok

Polymeric coatings that can undergo effective functionalization with ligands and (bio)molecules necessary for intended applications are widely employed to engineer functional interfaces. Herein, amine-reactive polymer brushes are fabricated using a succini ...

2021

Plant Terpenes on Treating Cardiovascular and Metabolic Disease: A Review

Rodrigo Araujo Fraga Da Silva

The use of medicinal plants as a therapy alternative is old as human existence itself. Nowadays, the search for effective molecules for chronic diseases treatments has increased. The cardiometabolic disorders still the main cause of death worldwide and pla ...

BENTHAM SCIENCE PUBL LTD2021

Modeling biochemical reaction networks in complex intracellular environments

Daniel Robert Weilandt

Whether one aims to design treatments for diseases such as cancer or diabetes, engineer cells to produce valuable biochemicals sustainably, or to grasp the behavior of living organisms, it is essential to understand how cells react to genetic, environmenta ...

EPFL2020

Statistical physics of interacting proteins: Impact of dataset size and quality assessed in synthetic sequences

Anne-Florence Raphaëlle Bitbol, Pierre Mergny

Identifying protein-protein interactions is crucial for a systems-level understanding of the cell. Recently, algorithms based on inverse statistical physics, e.g., direct coupling analysis (DCA), have allowed to use evolutionarily related sequences to addr ...

2020

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H-2 sieving from assembled films

Nicola Marzari, Emad Oveisi, Kumar Varoon Agrawal, Mounir Driss Mensi, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) (PTI), a crystalline g-C3N4, hosting two-dimensional nanoporous structure with an electron density gap of 0.34 nm, is highly promising for high-temperature hydrogen sieving because of its high chemical and thermal robustness. Currently ...

AMER ASSOC ADVANCEMENT SCIENCE2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

AMER INST PHYSICS2020