Chromatin
Researchers from the College of Staten Island have made a groundbreaking discovery in the field of genetics, revealing new insights into the long-range allosteric behavior of the nucleosome. By utilizing advanced molecular dynamics simulations, the team has developed an open-source Python library, CONDACT, to quantify time-resolved kinetic correlations in nucleosome
Molecular dynamics
A team of researchers from the University of Illinois Urbana-Champaign has made a significant contribution to the field of physics with their study on molecular doping in organic semiconductors. The study, published in the Journal of Chemical Theory and Computation, presents a new method for quantitatively determining molecular doping efficiency
Molecular dynamics
A team of researchers at the University of Lisbon has conducted a systematic molecular dynamics study to optimize carbon dioxide (CO2) solubility in ionic liquids (ILs). The study aimed to identify structural features that enhance CO2 capture and storage, a crucial step in addressing greenhouse-gas emissions and climate change. The
Molecular dynamics
Researchers from Bohai University have made a groundbreaking discovery in the field of machine learning, specifically in the optimization of thermoelectric performance of graphene antidot lattices (GALs). According to the study, the introduction of antidots in GALs effectively decouples lattice and electronic transport, leading to a significant violation of the
Molecular dynamics
Researchers at New York University have developed a machine learning approach to accelerate path integral molecular dynamics (PIMD) simulations of reactive organic electrolytes. This breakthrough has significant implications for the development of clean energy applications, as it enables the accurate modeling of proton transfer reactions and transport properties in these
Molecular dynamics
Researchers at Konkuk University have made significant discoveries in the field of nanotechnology, specifically in the study of molecular switches. According to a recent study published in the International Journal of Molecular Sciences, the team has demonstrated the conformational flexibility of Escherichia coli Acyl Carrier Protein (EcACP) and its role
Molecular dynamics
Researchers from the Department of Chemistry, KREA University, have conducted a study on the photodimerization of organic molecules such as indene and coumarin in water. The study found that this process is dramatically enhanced in water compared to an organic solvent. The researchers used NMR spectroscopy, dynamic light scattering experiments,
Molecular dynamics
Researchers at the University of Freiburg have developed a new physics-informed representation learning framework to extract meaningful insights from Molecular Dynamics (MD) simulations. The framework, which combines Gaussian processes with variational autoencoders, leverages temporal dependencies in MD data to preserve Markovianity in the reduced representation. This approach has successfully identified
Molecular dynamics
Investigators at Curtin University have made significant advancements in machine learning, creating a first-principles model that accurately predicts the formation of calcium carbonate from aqueous solution. This model, dubbed "strongly constrained and appropriately normed-machine learning" (SCAN-ML), has been developed to study the complex chemical reactions involved in the
Molecular dynamics
Researchers at Guizhou University in the People's Republic of China have made significant breakthroughs in understanding the thermal stability of silicon nanowires, which are crucial for the development of advanced technologies, including aerospace and quantum computation. The study focused on enhancing the thermal stability of silicon nanowires by
Molecular dynamics
Researchers at the Indian Institute of Information Technology Design and Manufacturing have made a significant discovery in the field of strain engineering, designing novel SnIX Janus layers with improved electronic, optical, and photocatalytic properties. The study, published in the Journal of Materials Chemistry A, highlights the potential of these layers
Technical institutes
Researchers from Hebei University of Technology in Tianjin, People's Republic of China, have made a breakthrough in understanding the process of CO2 activation and hydrogenation on MXene under electrochemical conditions. According to a recent study, the team utilized ab initio molecular dynamics simulations to unravel the kinetic processes
