From computational quantum chemistry to computational biology: experiments and computations are (full) partners

Area of Science:

• Computational Biology
• Systems Biology
• Computational Chemistry

Background:

• Biological research increasingly relies on computational methods for data management and experimental planning.
• Computational chemistry has evolved from simple molecular calculations to complex systems biology.
• Virtual worlds generated by computations offer realistic models of biological phenomena.

Purpose of the Study:

• To explore the evolving role of computations in biological research.
• To investigate the potential for computation and experimentation to become full partners.
• To discuss the integration of computational and experimental biology.

Main Methods:

• Review of the integration of computational approaches in biological research.
• Discussion of the progression of computational chemistry towards systems biology.
• Analysis of the relationship between computational models and real-world biological systems.

Main Results:

• Computations have significantly altered biological information management and experimental design.
• Computational biology models, while based on physical principles, may not always reduce to fundamental physics and chemistry.
• A strong partnership exists at the molecular level between computational and experimental biology.

Conclusions:

• Computation and experimentation are increasingly intertwined in biological research.
• The full potential of computational biology requires a unified approach with experimental biology.
• Achieving a complete partnership between computation and experiment is essential for scientific progress.