Departments of Physics & Astronomy and Biological Sciences, California State University, Los Angeles, CA 90032, United States.
Departments of Chemistry, Chemical and Biomolecular Engineering, and Bioengineering, University of California, Berkeley, CA 94720, United States.
Curr Opin Struct Biol. 2018 Apr;49:129-138. doi: 10.1016/j.sbi.2018.02.002. Epub 2018 Feb 22.
Biomolecular force field development has been instrumental in improving the predictive power of molecular simulations over the past four decades. More recently, the era of large quantitative experimental datasets and ubiquitous high performance computing power has enabled rapid progress in the field. In this review we summarize recent developments in all-atom protein, nucleic acid, and small molecule force fields, paying specific attention to developments in parameterization methods and improvements in the representations of nonbonded interactions that are critical for solving the challenging biophysical problems of the present. We also sketch out new avenues for force field development and grand challenge applications for the near future.
生物分子力场的发展在过去四十年中极大地提高了分子模拟的预测能力。最近，大量定量实验数据集和无处不在的高性能计算能力的时代使得该领域取得了快速进展。在这篇综述中，我们总结了全原子蛋白质、核酸和小分子力场的最新进展，特别关注参数化方法的发展和非键相互作用表示的改进，这对于解决当前具有挑战性的生物物理问题至关重要。我们还勾勒出了力场发展的新途径和近期的重大挑战应用。
