Related papers: Carbonic anhydrase II simulated with a universal n…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
Most of the ongoing projects aimed at the development of specific therapies and vaccines against COVID-19 use the SARS-CoV-2 spike (S) protein as the main target [1-3]. The binding of the spike protein with the ACE2 receptor (ACE2) of the…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
The SARS-CoV-2 pandemic has created a global race for a cure. One approach focuses on designing a novel variant of the human angiotensin-converting enzyme 2 (ACE2) that binds more tightly to the SARS-CoV-2 spike protein and diverts it from…
Developing a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed subnanometric amorphous CoOx clusters in…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
The steadily increasing amount of atmospheric carbon dioxide (CO$_2$) is affecting the global climate system and threatening the long-term sustainability of Earth's ecosystem. In order to better understand the sources and sinks of CO$_2$,…
Cerium oxide nanoparticles (CNPs) have recently gained increasing interest as redox enzyme-mimetics to scavenge the intracellular excess of reactive oxygen species, including hydrogen peroxide (H2O2). Despite the extensive exploration of…
Team C2CNT, or team Carbon dioxide to carbon nanotubes, proprietary technology directly removes the widest range of carbon dioxide from the ecosystem. C2CNT technology simply transforms low to high carbon dioxide into carbon and oxygen, and…
In green plants, chlorophyll-a and chlorophyll-b are the predominant pigments bound to light-harvesting proteins. While the individual characteristics of these chlorophylls are well understood, the advantages of their coexistence remain…
Light driven oxygen formation in Photosystem II protein is a fundamental process that sustains our biosphere and serves as a blue print to future clean energy solutions due to its high energy conversion efficiency. Last decade of intense…
Photosynthesis powers life on our planet. The basic photosynthetic architecture comprises antenna complexes to harvest solar energy and reaction centers to convert the energy into a stable charge separated state. In oxygenic photosynthesis,…
The nitrogen reduction reaction (NRR), as an efficient and green pathway for ammonia synthesis, plays a crucial role in achieving on-demand ammonia production. This study proposes a novel design concept based on dual-iron atomic sites and…
The understanding of neural networks as neuron-synapse binaries has been the foundation of neuroscience, and therefore, the emerging neuromorphic computing technology that takes inspiration from the brain. This dogma, however, has been…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…
Reactions occurring on the ice-covered surfaces of interstellar dust grains are considered to be among the most important sources of complex species in the interstellar medium. Despite this, molecules such as cyanamide, NH2CN, are largely…
Caffeine (CAF) is one of the most widely and regularly consumed biologically active substances. We use computer simulation approach to the study of CAF activity by searching for its possible complexes with biopolymer fragments. The…