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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Empirical Force Fields for Biologically Active Divalent Metal Cations in Water
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Empirical Force Fields for Biologically Active Divalent Metal Cations in Water

机译：水中生物活性二价金属阳离子的经验力场

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摘要

We have presented a strategy for deriving ion-water van der Waals (vdW) parameters that implicitly include the microscopic solvent molecular effects around the ion.The strategy can be used to obtain vdW parameters for metal cations of the same formal charge and known experimental hydration free energies.In this work,it was applied to derive the vdW parameters for 24 divalent metal ions with measured hydration free energies ranging from -300 to -572 kcal/mol,coordination numbers (CNs) from 4 to 15,and ion-O (water) distances from 1.67 to 2.90 A.The strategy used to derive the vdW parameters employs (1) a numerical procedure that links the coupling parameter used in free energy simulations with the experimental hydration free energies and (2) the first-shell CNs and structure for the entire series of divalent cations.One of the parameter sets obtained (referred to as MWc) simultaneously reproduces the observed (i) relative hydration free energies,(ii) first-shell CNs,and (iii) average ion-water distances of all the dications studied.In particular,the MWc parameters reproduce the observed (i) decrease in the CN from 6 for Cu~(2+) to 4 for Be~(2+),(ii) no change in the CN of 6 for dications with hydration free energies between those of Cu~(2+) and Cd~(2+),and (iii) an expansion of the CN from 6 for Cd~(2+) to 9.5 for Ba~(2+).The ion-water parameters derived herein represent a first step in the simulations of metalloproteins,which will also require potential energy functions incorporating polarizability,charge transfer,and other electronic effects to accurately model the protein-metal interactions in aqueous solution.
机译：我们提出了一种导出离子水范德华（vdW）参数的策略，该参数隐含包括离子周围的微观溶剂分子效应，该策略可用于获得相同形式电荷和已知实验水化反应的金属阳离子的vdW参数在这项工作中，它被用于推导24种二价金属离子的vdW参数，测量的水合自由能范围为-300至-572 kcal / mol，配位数（CNs）为4至15，且离子为O （水）距离为1.67至2.90A。用于推导vdW参数的策略采用（1）数值方法，该方法将用于自由能模拟的耦合参数与实验水合自由能联系起来，以及（2）第一壳CN所获得的一组参数（称为MWc）同时重现了观察到的（i）相对水合自由能，（ii）第一壳CNs和（iii）平均io尤其是，MWc参数重现了观察到的（i）CN从Cu〜（2+）的6减少到Be〜（2+）的4的变化，（ii）无变化在水合物中，水合自由能在Cu〜（2+）和Cd〜（2+）之间时，CN为6，并且（iii）CN从Cd〜（2+）的6扩展为Ba中的9.5 〜（2+）。本文导出的离子水参数代表了金属蛋白模拟的第一步，这还需要势能函数，包括极化率，电荷转移和其他电子效应，以准确地模拟水溶液中的蛋白质-金属相互作用解。

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