while those with restricted molecular motion prefers stronger solid-state emission and weaker photochromism. These BioAIEgens could respectively target lipid droplet and lysosome with high biocompatibility. Therefore, this work not only provides a new design hypothesis of AIEgens, but also endows the natu...
How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrateNMRCASTEPDFTthermometerGIPAWquantum dynamicslead nitratePb(NO3)2Lead nitrate is an inorganic salt, commonly used for the accurate temperature determination in the ...
Molecular dynamics simulations of protein folding Theoretical studies of reaction mechanisms Quantum chemical calculations in material design Predictive models for catalytic activity Computational exploration of new chemical compounds Theoretical approaches to enzyme catalysis Machine learning in theoretical chemistry...
In this book chapter we focus on molecular docking to structural ensembles generated by molecular dynamics (MD) simulations. Does the incorporation of multiple receptor conformations allow pushing the borders for molecular docking or does it just lead to an artificial increase in false positive hit ...
96 Ultimately, much work remains to elucidate the precise mechanisms by which hnRNPs promote, suppress, and guide nascent RNA folding dynamics, as well as the role of RNA structure and conformational switching in these processes. Regardless of the environment, the propensity of RNA to fold into ...
et al. Mismatched dNTP incorporation by DNA polymerase β does not proceed via globally different conformational pathways. Nucleic Acids Res. 36, 2948–2957 (2008). Article CAS PubMed PubMed Central Google Scholar Moscato, B., Swain, M. & Loria, J. P. Induced fit in the selection of ...
How does a straw work? Using the Kinetic Molecular Theory to explain? Identify a reagent that will separate Cu^2+ from Ba^2+. Explain the chemistry of the separation. Identify a reagent that will separate Ag^+ from Mn^2+. Explain the chemistry of the separation....
“We used Frontera extensively,” Voth said. “We developed a powerful coarse-grained model first, that is much faster than an all-atom molecular dynamics simulation, and then ran the coarse-grained model on Frontera to achieve unprecedented scale in the simulation. This HIV ...
However, this convention does not mean to suggest that force can only change the energy barrier level but not the energy well level in a real protein complex structure; to the contrary, both are possible70. Full size image Besides binding properties of the TCR–pMHC complex, its structural ...
For the analysis of the transcription dynamics imaging data, a similar approach was used to that previously described4. All analysis was implemented as custom-written Python software (https://github.com/Lenstralab/livecell). First, the images were corrected for xy-drift in the stage using an ...