SoftGuide > Functions / Modules Designation > 3D molecule modeling

3D molecule modeling

What is meant by 3D molecule modeling?

The term "3D molecular modeling" refers to the creation and visualization of three-dimensional representations of chemical molecules. This technique allows for detailed examination and analysis of the structure, bonds, and spatial arrangement of atoms within a molecule. 3D molecular models are particularly useful in research and development in the fields of chemistry, pharmacy, biology, and materials science.

Typical software functions in the area of "3D molecular modeling":

  1. Molecule drawing: Tools for creating chemical structures and molecule models in a 3D space.
  2. Structure optimization: Functions to optimize the spatial arrangement of atoms to obtain energetically stable or optimized conformations.
  3. Bond visualization: Representation of chemical bonds between atoms within the molecule.
  4. Surface calculation: Calculation of surfaces and volumes within the molecule relevant to chemical reactions and interactions.
  5. Energy calculation: Calculation of energy profiles of molecules based on their structure and types of bonds.
  6. Simulation and dynamics: Simulation of molecule movements and dynamics for analyzing reaction pathways or biochemical processes.

Examples of "3D molecular modeling":

  1. Protein structure representation: Creating 3D models to examine the spatial arrangement and structure of proteins.
  2. Drug design: Using 3D molecular models to optimize drugs and predict their interactions with biological target structures.
  3. Materials science: Analysis of molecule structures for developing new materials with specific properties.
  4. Chemical reactions: Studying reaction mechanisms and transition states by modeling molecules in different conformations.
  5. Toxicology and environmental chemistry: Assessing the environmental compatibility and toxicity of chemicals through 3D modeling of their molecular structures.

 

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The function / module 3D molecule modeling belongs to:

CAD

Scientific calculation methods

Software solutions with function or module 3D molecule modeling:

GFOS.Smart Manufacturing
Process optimization and cost reduction with modular MES software