Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

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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 ...

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 ...

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 ...

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

Explainable machine learning and uncertainty quantification have emerged as promising approaches to check the suitability and understand the decision process of a data-driven model, to learn new insights from data, but also to get more information about th ...

Alginic acid, a naturally occurring anionic polyelectrolyte, forms strong physically cross-linked hydrogels in the presence of metal cations. The latter engage in electrostatic interactions that compete with intra- and intermolecular hydrogen bonds, determ ...

Picking up objects to toss them on a conveyor belt are activities generated on a daily basis in the industry. These tasks are still done largely by humans. This paper proposes a unified motion generator for a bimanual robotic systems that enables two 7 deg ...

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

The water structure at the hydrophobic/waterinterface is key toward understanding hydrophobicity at themolecular level. Herein, we characterize the hydrogen-bondingnetwork of interfacial water next to sub-micron-sized hydrophobicoil droplets dispersed in w ...

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

Modifying the properties of bio-based materials has garnered increasing interest in recent years. In related applications, the ability of alginates to complex with metal ions has been shown to be effective in liquid-to-gel transitions, useful in the develo ...

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

Water is ubiquitous on Earth, playing a critical role for a plethora of structures, processes and chemical reactions in nature. Its unique physicochemical properties originate mainly from its hydrogen bond network. Despite its recognized importance, many a ...

The hydrophobic-water interface plays a key role in biological interactions. However, both the hydrophobic-water interfacial molecular structure and the origin of the negative zeta potential of hydrophobic droplets in water are heavily contested. We report ...

The capacity to break symmetry and organize activity to move directionally is a fundamental property of eukaryotic cells. To explain the organization of cell-edge activity, models commonly rely on front-to-back gradients of functional components or regulat ...

Ammonia (NH3) has 17.8 wt% hydrogen and is easily liquified at 25°C and 8 bar pressure. Ammonia is carbon-free and can be produced sustainably at large scale and low cost. Solid oxide fuel cells generate electricity with efficiencies greater than 60% and c ...

The work presented in this thesis combines supervised and unsupervised machine learning to examine structure-property relationships in databases of materials. While either supervised learning or unsupervised learning alone can be a powerful tool for assess ...

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

Porous carbon films, attributed to their superior thermal and chemical robustness, are attractive for a number of applications. In the context of molecular separation, a major focus has been on films where the effective pore diameter is lower than 1 nm, e. ...

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

Chattez avec Graph Search

Chalcogen bonding catalysis

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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

A Whale's Tail - Finding the Right Whale in an Uncertain World

Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate

Dual-Arm Control for Coordinated Fast Grabbing and Tossing of an Object

New methods for structure determination and speciation by NMR crystallography

Water Structure at the Hydrophobic Nanodroplet Surface Revealedby Vibrational Sum Frequency Scattering Using Isotopic Dilution br

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Charge transfer across C-H center dot center dot center dot O hydrogen bonds stabilizes oil droplets in water

Analysis and Modeling of the Dynamics of Traction Forces during Cell Polarization and their Role in the Organization of Edge Activity

Performance Analysis of Ammonia in Solid Oxide Fuel Cells

Structure-Property Relationships in Complex Materials by Combining Supervised and Unsupervised Machine Learning

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Rapid Gas Transport from Block-Copolymer Templated Nanoporous Carbon Films

Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics