Modeling (bio)molecular interactions with quantum mechanics and taking account of environmental effects

我们小组未来十年的总体目标是发展必要的理论、计算和概念专业知识，以获得对现实、复杂环境中发生的化学反应的详细微观理解。具体而言，我们将针对关键的生化反应。我们将从计算机模拟研究中获得的理解最终将有助于了解疾病，也许还有助于指示哪些分子可能是作为药物进行开发和测试的良好候选者。我们将开发新的量子化学方法(量子力学在化学中的应用)，并将其与分子动力学技术相结合，经典力学被用来控制分子和材料中原子的运动。这些新方法将导致(在计算机上)更快、更准确地解必要的方程，并允许处理更现实的模型。我们的计算机代码(自从它们起源于蒙特雷亚尔大学以来统称为恶魔)将得到完善，并编写一些新的代码。这些代码目前在世界各地的许多实验室使用。这些计算机代码中的一些计算物质的结构和其他性质。其他的计算物质与电场或磁场相互作用的方式。例如，我们已经非常成功地预测了包括生物重要分子在内的分子的磁共振光谱。我们的理论和计算机程序可以帮助解开这些重要分子的结构并确定它们的性质，即使它们处于复杂的流体环境中。

Our group's overall goal for the next decade is to develop the theoretical, computational, and conceptual expertise necessary to attain a detailed microscopic understanding of chemical reactions taking place in realistic, complex environments.  Specifically, we will target key biochemical reactions. The understanding we will glean from our computer modeling studies will eventually help to understand diseases and, perhaps, to indicate what kinds of molecules might be good candidates for development and testing as drugs.     New methods of quantum chemistry (the application of quantum mechanics to chemistry) will be developed and combined with the techniques of Molecular Dynamics, in which classical mechanics is used to govern the motion of the atoms in molecules and materials.  These new methods will lead to faster and more accurate solutions (on computers) of the necessary equations and allow more realistic models to be treated.  Our computer codes (collectively known by the label deMon since they originated at the Université de Montréal) will be perfected and a number of new ones written.  These codes are currently in use in many laboratories throughout the world.     Some of these computer codes calculate the structure and other properties of matter.  Others calculate the way matter interacts with electric or magnetic fields.  For example, we have been very successful in predicting the magnetic resonance spectra of molecules, including biologically important ones.  Our theories and computer programs can help unravel the structure and determine the properties of these important molecules, even when they are in a complex fluid environment.