A polarizable model of water for molecular dynamics simulations of biomolecules
A polarizable model of water for molecular dynamics simulations of biomolecules
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DOI：
10.1016/j.cplett.2005.10.135
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发表时间：
2006-01-25
影响因子：
2.8
通讯作者：
MacKerell, AD
中科院分区：
文献类型：
--
作者：
Lamoureux, G;Harder, E;MacKerell, AD
SWM 4-DP极化水模型[G. Lamoureux，A.D. MacKerell，Jr. B。Roux，J.Chem.Phys.119（2003）5185），基于经典的Drude振荡器，对带负电荷的Drude粒子进行了重新优化。这种新模型被称为SWM 4-NDP，将被纳入目前正在开发的可极化生物分子力场。它被校准以再现在室温和压力下纯液体的重要性质：蒸发焓、密度、静态介电常数和自扩散常数。在这封信中，我们还表明，它产生正确的液体剪切粘度和水合自由能。(c)2005 Elsevier B. V.保留所有权利。
The SWM4-DP polarizable water model [G. Lamoureux, A.D. MacKerell, Jr., B. Roux, J. Chem. Phys. 119 (2003) 5185), based on classical Drude oscillators, is re-optimized for negatively charged Drude particles. The new model, called SWM4-NDP, will be incorporated into a polarizable biomolecular force field currently in development. It is calibrated to reproduce important properties of the neat liquid at room temperature and pressure: vaporization enthalpy, density, static dielectric constant and self-diffusion constant. In this Letter, we also show that it yields the correct liquid shear viscosity and free energy of hydration. (c) 2005 Elsevier B.V. All rights reserved.