SBIR Phase I: Accurate Thermochemistry for Large Systems

9861232 这个小企业创新研究第一阶段项目将导致一种新的热化学方法，“Jaguar 2”（J2），和新的软件，将证明J2方法产生准确的热化学数据在一个低的计算成本。薛定谔公司将开发和改进量子化学技术，以提高J2项的准确性，并将在基本J2模型中使用不同的量子化学方法和参数函数形式进行实验。薛定谔以前已经开发了有限的相关方案（其中不同的类型和基组可以用于不同的区域），这些方案将在J2模型中使用和测试。J2软件还将包括自动化方法，以改善对含过渡金属系统和其他疑难病例的治疗。有了这款Phase I软件，专业用户将能够计算高度精确的过渡态、生成热、离解能和pKa。薛定谔将测试各种系统的这些属性的方法的性能，包括一些有机金属的情况。 精确的J2热化学软件允许对大分子的热化学性质进行常规计算，这将导致从催化到药物结合的许多化学领域的快速发展。该模型能够帮助预测反应势垒、反应速率、相对键强度和其他关键信息，这将在实验和计算化学家中产生巨大的市场。

9861232 This Small Business Innovation Research Phase I project will lead to a new thermochemical method, "Jaguar 2" (J2), and new software that will demonstrate that the J2 method yields accurate thermochemical data at a low computational cost. Schrodinger, Inc. will develop and refine quantum chemical techniques to improve the accuracy of the J2 terms, and will experiment with different quantum chemical methods and parameter functional forms within the basic J2 model. Schrodinger has previously developed limited correlation schemes (in which different types and basis sets can be used for different regions), and these will be employed and tested within the J2 model. The J2 software will also include automated methods to improve treatment of transition-metal-containing systems and other difficult cases. With this Phase I software, expert users will be able to calculate highly accurate transition states, heats of formation, dissociation energies, and pKa's. Schrodinger will test the performance of the method on these properties for a variety of systems, including some organometallic cases. Accurate J2 thermochemical software that allowed routine calculation of thermochemical properties for large molecules would lead to rapid advances in many areas of chemistry, from catalysis to drug binding. The model's ability to help predict reaction barriers, reaction rates, relative bond strengths, and other critical information will lead to an enormous market among both experimental and computational chemists.