The dynamics of proteins are crucial for understanding their mechanisms. However, computationally predicting protein dynamic information has proven challenging. Here, we propose a neural network model, RMSF-net, which outperforms previous methods and produces the best results in a large-scale protein dynamics dataset; this model can accurately infer the dynamic information of a protein in only a few seconds. By learning effectively from experimental protein structure data and cryo-electron microscopy (cryo-EM) data integration, our approach is able to accurately identify the interactive bidirectional constraints and supervision between cryo-EM maps and PDB models in maximizing the dynamic prediction efficacy. Rigorous 5-fold cross-validation on the dataset demonstrates that RMSF-net achieves test correlation coefficients of 0.746 ± 0.127 at the voxel level and 0.765 ± 0.109 at the residue level, showcasing its ability to deliver dynamic predictions closely approximating molecular dynamics simulations. Additionally, it offers real-time dynamic inference with minimal storage overhead on the order of megabytes. RMSF-net is a freely accessible tool and is anticipated to play an essential role in the study of protein dynamics.

With the development of science and technology, computers have brought many changes to our life. For artistic design creation, the use of computer aided design can not only break through the traditional form of expression, more importantly, it can liberate our design thinking. Computer in visual communication, environmental design, animation and industrial modeling and other fields, has become an indispensable performance tool. Computer aided design as a new design tool, it broke the original design form, compared with the traditional technique of expression to its visual effect is distinct, picture abound change simple, accurate and fast operation, easy to modify and so on a series of advantages are obvious, that is why by computer-generated performance figure has a wide range of generally accepted by people in the area, in cultivating talents of higher learning design, computer aided design course has become an important part of art design teaching course system, for art design major students to master relevant professional auxiliary software has become an essential skill.3DS MAX aided design can provide powerful real-time 3 d modeling, rendering and animation design, and other functions, it has been widely used in film and television, games, multimedia production, advertising, architecture, industrial design and engineering visual field, as a design student engaged in film and television media, advertising design and architectural design in the future, etc. At the same time, industrial design, architectural design, environmental art design, animation design and other art design related majors in colleges and universities have listed “computer Aided Design - 3DS MAX” as a compulsory course, and its teaching reform is attracting more and more attention.

Riboswitches normally regulate gene expression through structural changes in response to the specific binding of cellular metabolites or metal ions. Taking add adenine riboswitch as an example, we explore the influences of metal ions (especially for K⁺ and Mg²⁺ ions) on the structure and dynamics of riboswitch aptamer (with and without ligand) by using molecular dynamic (MD) simulations. Our results show that a two-state transition marked by the structural deformation at the connection of J12 and P1 (C_J12-P1) is not only related to the binding of cognate ligands, but also strongly coupled with the change of metal ion environments. Moreover, the deformation of the structure at C_J12-P1 can be transmitted to P1 directly connected to the expression platform in multiple ways, which will affect the structure and stability of P1 to varying degrees, and finally change the regulation state of this riboswitch.

A cluster is a special matter level above a single atom and between macroscopic and microscopic matter, and it is an important bridge to understanding the relationship between the structure and function of matter. Here, we perform a comprehensive theoretical study of 2D planar Au_n (n = 1–12) clusters doped with both magnesium and germanium. Two interesting results are found, namely the rapid 3D "roll-up" structural growth of the GeMgAu_n (n = 1–12) cluster ground state isomers, and the relative "alienation" of the different sizes of the Au_n (n = 1–12) cluster framework towards the Ge atom, and the relative "affinity" towards the Mg atom. This study will not only enrich the data on gold-based clusters but will also provide a simple and clear theoretical guide for the 3D structuring of planar clusters, i.e. the doping of different classes of "affinition" and "alienatation" atoms.

Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMg_n (n = 2–20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations showed that FMg_n has a structural diversity which is rarely reported in other magnesium-based clusters before. F atoms were always located in the outer layer of the Mg_n host clusters and only two or three Mg atoms surround it. FMg₁₈ was revealed to be supposed to have robust relative stability. Charge transfer and density of states were calculated for analyzing the electronic structure characteristics. Theoretical calculations of IR, Raman and UV–Vis spectra were computed to provide data guidelines for future experimental observations. Finally, the F–Mg and Mg–Mg chemical bonds of the FMg_n clusters were analyzed, including the critical bonding points (BCPs) of Laplacian of electron density (Δρ), electron localization function (ELF) and interaction region indicator (IRI). The kind and strength of chemical bonds reveal the mechanism by which the F atom was rapidly stabilized by Mg_n (n = 2–20) host clusters.