Simonson T
Laboratory for Structural Biology and Genomics, CNRS, IGBMC, 1 rue Laurent Fries, 67404 Strasbourg-Illkirch, France.
Curr Opin Struct Biol. 2001 Apr;11(2):243-52. doi: 10.1016/s0959-440x(00)00197-4.
Theoretical understanding of macromolecular electrostatics has advanced substantially over the past year. Continuum models have given promising results for calculating protein-ligand binding free energy differences, as well as pK(a)s and redox properties, particularly with explicit treatment of multiple conformers. Generalized Born and other techniques have led to the first molecular dynamics simulations of proteins and RNA with continuum solvent. Continuum and microscopic descriptions of dielectric relaxation have been critically compared.
在过去的一年里，对大分子静电学的理论理解有了显著进展。连续介质模型在计算蛋白质-配体结合自由能差异、pK(a)值和氧化还原性质方面取得了有前景的结果，特别是在对多个构象异构体进行显式处理时。广义玻恩模型和其他技术已实现了对蛋白质和RNA与连续介质溶剂的首次分子动力学模拟。对介电弛豫的连续介质描述和微观描述进行了严格比较。
