Model Core Potentials: Development and Applications

模型核心潜力：开发和应用

• 批准号: RGPIN-2017-05055
• 负责人: Klobukowski, Mariusz
• 金额: $ 3.28万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=655737
• 关键词: Model; Core; Potentials; Development; Applications

Chemical reactions depend on the interactions between valence electrons, as shown in the columns of the Periodic Table of the elements, where families of chemically related atoms share identical valence electron configurations. In theoretical/computational chemistry, this property gave rise to pseudopotential methods that eliminate the chemically-inert core electrons, reduce computing time, and allow for the studies of very large molecules which contain heavy atoms.***In our laboratory we developed an advanced version of the pseudopotential method, the model core potential (MCP) method. The MCP method allows for accurate predictions of properties and interactions in small molecules, medium-size organometallic complexes, and systems of biochemical importance. The method has demonstrated its predictive power by describing properties of new molecules before they were discovered experimentally. ***Our long-term goal is to advance the MCP methodology by:***• preparing MCP parameters for the studies of excited states and NMR parameters***• developing MCP code that will be speeded up by using Graphics Processing Units***• designing novel molecular systems using the MCP method. ***Short-term objectives in several areas of applications will include:***• Excited electronic states of molecules and molecular ions: We will explore the low-lying excited electronic states of large molecules containing heavy atoms. We will design novel sulfur-substituted crown ethers which, when tethered to a fluorophore, will induce fluorescence that depends on the identity of the heavy metal ion thus aiding in the detection of the ion. ***• Chemistry of rare gas atoms: we will explore the chemistry of radon to identify molecules that might be good candidates for experimental synthesis and detection. We will obtain data about structure, vibrational harmonic and anharmonic spectra, and electronic spectra.***• Interactions between heavy metal ions and organic molecules. We will analyze energetics of reactions between the environmentally-friendly glycolipid biosurfactants that are capable of extracting toxic heavy metal ions. We will determine the effects of metal ions on the structure and spectra of solvated molecules.***• Design of new antimitotic anti-cancer drugs: A better understanding of the interactions between microtubules and ligands is critical in the design of improved drugs. These molecular systems are very large. Fortunately, not all parts of these systems are equal: important chemistry takes place only in a small part of them while the rest merely forms a molecular framework. In the analysis of interactions we will use the new MCPs together with fragment molecular orbital method in molecular dynamics simulations.***Realization of our goals will give the HQPs opportunities to create new theoretical models and apply them to practical problems.***The new MCP parameters and code will be available in the open-source program GAMESS.

化学反应取决于价电子之间的相互作用，如元素周期表的列所示，其中化学相关原子的族共享相同的价电子构型。 在理论化学/计算化学中，这种性质导致了赝势方法的产生，这种方法消除了化学惰性的核心电子，减少了计算时间，并允许研究包含重原子的非常大的分子。在我们的实验室，我们开发了一个先进的版本的赝势方法，模型核心势（MCP）的方法。 MCP方法可以准确预测小分子，中等大小的有机金属络合物和生物化学重要性系统的性质和相互作用。该方法通过在实验发现新分子之前描述它们的性质来证明其预测能力。* 我们的长期目标是通过以下方式推进MCP方法：*·为激发态和NMR参数的研究准备MCP参数 *·开发MCP代码，通过使用图形处理单元来加速 *·使用MCP方法设计新型分子系统。*** 在几个应用领域的短期目标将包括：***·分子和分子离子的激发电子态：我们将探索含有重原子的大分子的低激发电子态。我们将设计新的硫取代的冠醚，当拴在一个荧光团，将诱导荧光，这取决于重金属离子的身份，从而有助于离子的检测。***·稀有气体原子的化学：我们将探索氡的化学，以确定可能是实验合成和检测的良好候选分子。我们将获得有关结构，振动谐波和非谐波光谱以及电子光谱的数据。重金属离子与有机分子的相互作用。我们将分析环境友好的糖脂生物表面活性剂之间的反应，能够提取有毒的重金属离子的能量学。我们将确定金属离子对溶剂化分子的结构和光谱的影响。新的抗有丝分裂抗癌药物的设计：更好地理解微管和配体之间的相互作用在改进药物的设计中至关重要。这些分子系统非常大。幸运的是，这些系统的所有部分并不都是平等的：重要的化学反应只发生在其中的一小部分，而其余部分仅仅形成了一个分子框架。在相互作用的分析中，我们将使用新的MCP和分子动力学模拟中的碎片分子轨道方法。我们目标的实现将给HQP创造新的理论模型并将其应用于实际问题的机会。新的MCP参数和代码将在开源程序GAMESS中提供。