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The character of molecular modeling
1OpenEye Scientific Software, Inc., Santa Fe, NM, USA. anthony@eyesopen.com
Journal of Computer-Aided Molecular Design
|December 20, 2011
Summary
Future molecular modeling progress hinges on increased commitment to basic science. Past advancements suggest limited optimism without this foundational support for the field.
Area of Science:
- Computational chemistry and molecular dynamics.
- Biophysics and materials science simulations.
Background:
- Assessing the last 25 years of molecular modeling progress is crucial for future predictions.
- The field's trajectory is closely linked to advancements in computational power and algorithms.
Purpose of the Study:
- To evaluate historical progress in molecular modeling over the past 25 years.
- To forecast potential advancements in molecular modeling for the next 25 years.
- To identify key factors influencing the future development of molecular modeling.
Main Methods:
- Historical analysis of scientific literature and technological advancements in molecular modeling.
- Review of computational techniques and simulation methodologies.
Main Results:
- Progress in molecular modeling over the last 25 years has been significant but potentially plateauing.
- Future optimism for molecular modeling is contingent upon a renewed emphasis on fundamental scientific research.
Conclusions:
- A greater commitment to basic science is essential for sustained innovation and breakthroughs in molecular modeling.
- Without increased investment in foundational research, the future progress of molecular modeling may be limited.
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