School of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong NSW 2522, Australia; Molecular Horizons, University of Wollongong, Wollongong NSW 2522 Australia; Illawarra Health and Medical Research Institute, Wollongong NSW 2522, Australia.
AIMMS Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HZ Amsterdam, the Netherlands.
Curr Opin Struct Biol. 2020 Apr;61:182-190. doi: 10.1016/j.sbi.2019.12.012. Epub 2020 Feb 8.
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which describe electrostatic interactions as the sum of Coulombic interactions between fixed atomic charges. Polarisation of these charge distributions is incorporated only in a mean-field manner. In the past decade, extensive efforts have been devoted to developing simple, efficient, and yet generally applicable polarisable force fields for biomolecular simulations. In this review, we summarise the latest developments in accounting for key biomolecular interactions with polarisable force fields and applications to address challenging biological questions. In the end, we provide an outlook for future development in polarisable force fields.
生物分子模拟的质量在很大程度上取决于用于计算分子构象势能的力场的准确性。目前，大多数模拟都采用非极化力场，该力场将静电相互作用描述为固定原子电荷之间的库仑相互作用的总和。这些电荷分布的极化仅以平均场的方式被包含在内。在过去的十年中，人们已经投入了大量的努力来开发用于生物分子模拟的简单、高效且具有普遍适用性的极化力场。在这篇综述中，我们总结了最新的进展，这些进展涉及用极化力场来描述关键的生物分子相互作用，并应用于解决具有挑战性的生物学问题。最后，我们对极化力场的未来发展进行了展望。
