Tag

Molecular Dynamics Simulations

All articles tagged with #molecular dynamics simulations

science-and-technology1 year ago•2 min saved

"Nano-Confinement: A Breakthrough in Hydrogen Production"

Researchers at Lawrence Livermore National Laboratory have discovered that nano-confinement can significantly enhance hydrogen production efficiency by altering water reactivity and proton transfer mechanisms. Using advanced molecular dynamics simulations, they found that confining water in nanopores smaller than 0.5 nanometers reduces activation energy for proton transport, suggesting new strategies for improving electrocatalyst performance and durability.

via Phys.org|

#electrocatalysts #hydrogen-production #molecular-dynamics-simulations

science2 years ago•2 min saved

Unveiling the Astonishing Impact of the Isotope Effect

New research from the Department of Medical Biochemistry and Biophysics at Karolinska Institutet challenges the traditional understanding of isotopic effects in biochemical reactions, revealing that the effects can be 250-300% larger than previously believed, depending on temperature. This discovery necessitates a recalibration of molecular dynamics simulations to account for the significant influence of isotopes, which has been consistently overlooked. The study suggests that isotopically pure compounds, such as enzymes, have superior properties and could impact fields ranging from chemistry and biochemistry to biology and medicine.

via SciTechDaily|

#biochemical-reactions #enzymes #isotope-effect

science-and-technology2 years ago•3 min saved

Unleashing Cytochromes P450: Living Soft Robots Discovered as Nanomachines within Organisms

Molecular-dynamics simulations of Cytochromes P450 (CYP450s) enzymes have revealed that these enzymes possess unique soft-robotic properties, making them nanomachines within living organisms. The simulations demonstrated that CYP450s have a fourth dimension of sensing and responding to stimuli, allowing them to act as soft robots in "living matters." This discovery opens up new avenues in soft-robotics research and has implications for fields such as artificial intelligence design and the synthesis of self-evolving polymers and gels.

via Phys.org|

#4d-materials #cytochromes-p450 #molecular-dynamics-simulations

science-and-technology2 years ago•6 min saved

"Shapeshifting DNA-Repair Protein Complex Unveiled: Insights from Georgia State Researchers"

Researchers have discovered that the protein complex TFIIH, which plays critical roles in transcription and DNA repair, is a shapeshifter that reconfigures itself to meet the demands of each task. By conducting molecular dynamics simulations, the team found that TFIIH undergoes structural changes to carry out its functions. Understanding the inner workings of TFIIH is crucial for understanding genetic disorders caused by mutations and could lead to the development of therapeutic strategies. The research provides insights into the mechanical dynamics of TFIIH and its role in DNA repair and transcription initiation.

via Phys.org|

#dna-repair #genetic-disorders #molecular-dynamics-simulations