Applications of visualization technology in the structural sciences.

IF 2.3 2区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Structural Dynamics-Us Pub Date : 2025-05-27 eCollection Date: 2025-05-01 DOI:10.1063/4.0000753

Edward T Eng, Nichole R Valdez

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引用次数: 0

Abstract

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data-particularly from cryo-electron microscopy and x-ray crystallography-are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

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可视化技术在结构科学中的应用。

在可视化技术的推动下，结构科学正在经历一场变革，可视化技术有助于研究人员理解和交流复杂分子系统的实验数据。综合结构生物学和生物物理学方法的新应用增加了来自广泛科学学科的各种各样的互补信息。这些方法扩展了结构生物物理方法，通过结合各种数据流和利用分子图形学、虚拟现实和机器学习等工具来进行研究。为了重新定义结构数据——尤其是来自低温电子显微镜和x射线晶体学的数据——如何用于科学探索和交流，数据可视化和解释工具的进步至关重要。通过将分子系统带入交互式三维空间，这些新技术增强了研究工作流程，促进了基于结构的药物设计，并创造了引人入胜的教育体验。总的来说，这些可视化创新是通过使概念更易于理解和引人注目来推进该领域的重要工具。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

CiteScore

5.50

自引率

3.60%

发文量

审稿时长

16 weeks

期刊介绍： Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.