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，以获得在现实、复杂环境中发生的化学反应的详细微观理解。具体来说，我们将针对关键的生化反应。我们将从计算机建模研究中获得的理解最终将有助于理解疾病，或许还能指出哪些分子可能是开发和测试药物的良好候选者。量子化学的新方法（量子力学在化学中的应用）将与分子动力学技术相结合，其中经典力学用于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、更准确地解决必要的方程，并允许更现实的模型得到处理。我们的计算机代码（统称为deMon，因为它们起源于universit<e:1> de montracimal）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中使用。其中一些计算机代码计算物质的结构和其他性质。另一些则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分子的磁共振光谱，包括生物学上重要的分子。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.