Halgren T A, Damm W
Schrödinger Inc, 1 Exchange Place, Suite 604, Jersey City, NJ 07302, USA.
Curr Opin Struct Biol. 2001 Apr;11(2):236-42. doi: 10.1016/s0959-440x(00)00196-2.
Standard force fields used in biomolecular computing describe electrostatic interactions in terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize substantially when placed in a high-dielectric medium such as water--or even when a strongly charged system approaches a neutral body in the gas phase. Such polarization strongly affects the geometry and energetics of molecular recognition. First introduced more than 20 years ago, polarizable force fields seek to account for appropriate variations in charge distribution with dielectric environment. Over the past five years, an accelerated pace of development of such force fields has taken place on systems ranging from liquid water to metalloenzymes. Noteworthy progress has been made in better understanding the capabilities and limitations of polarizable models for water and in the formulation and utilization of complete specifically parameterized polarizable force fields for peptides and proteins.
生物分子计算中使用的标准力场通过固定的、通常以原子为中心的电荷来描述静电相互作用。然而，实际的物理系统在置于高介电常数介质（如水）中时会发生显著极化，甚至在气相中一个强带电系统接近中性物体时也会如此。这种极化强烈影响分子识别的几何结构和能量学。可极化力场在20多年前首次被引入，旨在考虑电荷分布随介电环境的适当变化。在过去五年中，从液态水到金属酶等系统的此类力场发展加速。在更好地理解水的可极化模型的能力和局限性以及为肽和蛋白质制定和利用完全特定参数化的可极化力场方面取得了显著进展。
