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Systematic design of biomolecular force fields.

David van der Spoel¹

¹Dept. of Cell and Molecular Biology, Uppsala University, Sweden.

Current Opinion in Structural Biology

|September 27, 2020

Summary

Developing novel biomolecular force fields requires systematic efforts and standardized data. Current methods show room for improvement, necessitating new approaches for more robust computational predictions.

Area of Science:

Computational chemistry
Molecular modeling
Biophysics

Background:

Biomolecular force fields have evolved over 50 years, improving computational predictions.
Despite advances, intramolecular energy functions show limitations, indicating a need for further development.

Purpose of the Study:

To review systematic efforts in developing novel biomolecular force fields from scratch.
To estimate the complexity and data/algorithm prerequisites for new force field development.

Main Methods:

Review of existing literature on force field development methodologies.
Analysis of the challenges and requirements for creating new force fields.

Main Results:

Current force field development has been largely incremental.

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Significant challenges exist in data acquisition and algorithmic development for novel force fields.

Conclusions:

Progress in biomolecular simulations requires developing novel force fields.
Standardization of reference data and validation benchmarks is crucial for advancing force field development.