Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

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 ...

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

The sensitivity of enteroviruses to disinfectants varies among genetically similar variants and coincides with amino acid changes in capsid proteins, although the effect of individual substitutions remains unknown. Here, we employed reverse genetics to inv ...

The alpha-functionalization of carbamate-protected hydroxylamine glycine derivatives, acting as imine surrogates via an interrupted Polonovski reaction, is described to access functionalized amino acid derivatives. The addition of C, N, O, and S nucleophil ...

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 ...

N-Nitrosamines are potential human carcinogens frequently detected in natural and engineered aquatic systems. This study sheds light on the role of carbonyl compounds in the formation of N-nitrosamines by nitrosation of five secondary amines via different ...

The young water fraction represents the portion of water molecules in a stream that have entered the catchment relatively recently, typically within 2-3 months. It can be reliably estimated in spatially heterogeneous and nonstationary catchments from the a ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

Entanglement forging based variational algorithms leverage the bipartition of quantum systems for addressing ground-state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis stat ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

The ability to identify peptides with single-molecule sensitivity would lead to next-generation proteomics methods for basic research and clinical applications. Existing single-molecule peptide sequencing methods can read some amino acid sequences, but the ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Protein-protein interactions (PPIs) are responsible for regulating many biological processes in human bodies. PPIs often have a large binding site and often interact through an alpha helical segment. Therefore, the inhibition of PPIs can be difficult using ...

Amides are common constituents in natural organic matter and synthetic chemicals. In this study, we investi-gated kinetics and mechanisms of the reactions of chlorine with seven amides, including acetamide, N-meth-ylformamide, N-methylacetamide, benzamide, ...

Proteins control nearly every facet of life on a molecular level. Proteins are formed from linear strings of amino acids, which fold into three-dimensional structures that can enact functions. Evolution has created highly efficient proteins in diverse fold ...

Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View

Chattez avec Graph Search

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

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

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Influence of Amino Acid Substitutions in Capsid Proteins of Coxsackievirus B5 on Free Chlorine and Thermal Inactivation

Interrupted Polonovski Strategy for the Synthesis of Functionalized Amino Acids and Peptides

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

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Technical note: Two-component electrical-conductivity-based hydrograph separation employing an exponential mixing model (EXPECT) provides reliable high-temporal-resolution young water fraction estimates in three small Swiss catchments

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Charge-Transfer States in Organic Nanowires

Hybrid ground-state quantum algorithms based on neural Schrödinger forging

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Computational Studies for the Design of Metalloenzyme Mimics

Single-Molecule Peptide Identification Using Fluorescence Blinking Fingerprints

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Synthesis and application of bifunctional hypervalent iodine reagents for peptide modification

Chlorination of amides: Kinetics and mechanisms of formation of N-chloramides and their reactions with phenolic compounds

De novo designed proteins: a study in engineering novel folds and functions