Constraint-Based 3D Manipulation for Molecular Modelling on the Web

Information

• Publication Type: Master Thesis
• Workgroup(s)/Project(s): not specified
• Date: 2023
• Open Access: yes
• First Supervisor: Manuela Waldner
• Pages: 84
• Keywords: Molecular Modeling, Visualization, Constraint-Based Interaction, Collision Detection, WebGPU

Abstract

Computer-Aided Molecular Design (MolCAD), or molecular modelling, is the computational design and manipulation of molecular structures. This field is experiencing a surge in interest and development, where the focus is often on advanced visualization techniques. However, existing MolCAD tools often lack the level of usability and efficient interaction commonly found in traditional CAD software. This thesis addresses this gap through three methods: (1) a survey of established CAD and MolCAD literature and software, (2) the implementation of identified promising interaction techniques; and (3) case studies to validate their effectiveness.As a result of this process, two interaction techniques are implemented in a web-based environment: a PCA-based alignment tool, and a real-time collision detection system. The decision to implement these tools for the web was made with the aim to provide ease of accessibility and deployment across various platforms, as no installation is required.The case studies conducted were aimed at validating these two implemented approaches. The real-time collision detection system received positive feedback, and showed great potential to make the MolCAD process less frustrating and more efficient. The PCA- based alignment tool, however, received mixed responses, indicating areas for future work. Nonetheless, both features demonstrate the potential to improve user satisfaction and efficiency in MolCAD.

Additional Files and Images

Weblinks

• Entry in reposiTUm (TU Wien Publication Database)
• DOI: 10.34726/hss.2023.104307

BibTeX

@mastersthesis{da_cunha_melo-2023-c3m,
  title =      "Constraint-Based 3D Manipulation for Molecular Modelling on
               the Web",
  author =     "Lucas  da Cunha Melo",
  year =       "2023",
  abstract =   "Computer-Aided Molecular Design (MolCAD), or molecular
               modelling, is the computational design and manipulation of
               molecular structures. This field is experiencing a surge in
               interest and development, where the focus is often on
               advanced visualization techniques. However, existing MolCAD
               tools often lack the level of usability and efficient
               interaction commonly found in traditional CAD software. This
               thesis addresses this gap through three methods: (1) a
               survey of established CAD and MolCAD literature and
               software, (2) the implementation of identified promising
               interaction techniques; and (3) case studies to validate
               their effectiveness.As a result of this process, two
               interaction techniques are implemented in a web-based
               environment: a PCA-based alignment tool, and a real-time
               collision detection system. The decision to implement these
               tools for the web was made with the aim to provide ease of
               accessibility and deployment across various platforms, as no
               installation is required.The case studies conducted were
               aimed at validating these two implemented approaches. The
               real-time collision detection system received positive
               feedback, and showed great potential to make the MolCAD
               process less frustrating and more efficient. The PCA- based
               alignment tool, however, received mixed responses,
               indicating areas for future work. Nonetheless, both features
               demonstrate the potential to improve user satisfaction and
               efficiency in MolCAD.",
  pages =      "84",
  address =    "Favoritenstrasse 9-11/E193-02, A-1040 Vienna, Austria",
  school =     "Research Unit of Computer Graphics, Institute of Visual
               Computing and Human-Centered Technology, Faculty of
               Informatics, TU Wien",
  keywords =   "Molecular Modeling, Visualization, Constraint-Based
               Interaction, Collision Detection, WebGPU",
  URL =        "https://www.cg.tuwien.ac.at/research/publications/2023/da_cunha_melo-2023-c3m/",
}