HABIT - Crystal Morphology from Crystallographic and Growth Environmental Factors

这项建议寻求EPSRC的后续拨款，以资助利兹大学结晶科学和工程研究小组开发的分子建模软件(Habit和SYSTSEARCH)的技术和商业开发和集成，该软件能够预测制药、精细化学和能源固相产品的晶体形状和相关的表面化学，并通过它们的结晶环境进行调解。开发的预测方法利用了模拟材料的晶体结构，并应用了适当的经验原子间/分子力场参数，通过这些参数，可以识别该结构的关键分子间相互作用(超分子合成子)，包括宿主(同源合成子)和生长环境(与溶剂、添加剂和杂质相关的异质合成子)，其特征在于其强度和方向性，并与产品的物理和化学性质有关。这项工作是通过以前的EPSRC高级研究员方案和一些或相关的EPSRC研究补助金来开展的。商业化的设想是，根据用户要求，通过剑桥晶体数据中心(CCDC)的数据库和软件对软件进行重新设计，并通过此提供显著增强学术和工业研究小组可用的预测资源。商业上强大的软件包HABIT2011将通过CCDC提供并直接提供给最终用户客户。Synthonic Engineering Identity将作为一个内部项目建立，最初在大学内部孵化，后来作为一个剥离公司成立。Synthonic Engineering将支持HABIT2011软件的持续技术和科学开发/增强；促进其他潜在用户的产品许可机会；并为商业部门提供咨询、技术诀窍和合同研究支持。通过在商业化合物和至少一家科学仪器公司(马尔文仪器)上的应用演示，模型的实用性将嵌入4家主要的有代表性的最终用户公司：制药公司(辉瑞)、农用化学品公司(先正达)、燃料公司(英飞凌)和核加工公司(国家核实验室)。这些公司还将为指导委员会提供成员资格，以确保该项目为工业部门提供资金。

This proposal seeks EPSRC Follow-On grant funding to fund the technical and commercial development and integration of molecular modelling software (HABIT and SYSTSEARCH) developed by the crystallisation science and engineering research group at the University of Leeds which enables the prediction of the crystal shape and related surface chemistry of pharmaceutical, fine chemical and energy solid phase products and their mediation by their crystallisation environment. The predictive approach developed draws down on the modelled material's crystallographic structure together with the application of appropriate empirical inter-atomic/molecular force-field parameters through which the structure's key inter-molecular interactions (supra-molecular synthons) for both host (homo-synthons) and growth environment (hetero-synthons related to e.g. solvent, additives and impurities) can be identified, characterised regarding their strength and directivity and related to the product's physical and chemical properties. The work has been developed through a previous EPSRC senior fellowship programme and a number or associated EPSRC research grants. Commercialisation is envisaged through re-engineering the software based on user requirements, afforded through the data-bases and software of the Cambridge Crystallographic Data Centre (CCDC) and, through this, providing a significant enhancement of the predictive resources available to both academic and industrial research groups. The commercially robust software package, HABIT2011, will be offered through CCDC and directly to end user customers. The Synthonic Engineering identity will be established as an internal project, initially internally incubated within the University and later established as a spin off company. Synthonic Engineering will support the continuing technical and scientific development/enhancement of the HABIT2011 software; facilitate product licensing opportunities for other potential users; and provide consultancy, know-how and contract research support to the commercial sector. The utility of the modelling will be embedded within 4 key representative end-user companies: pharmaceuticals (Pfizer), agrochemicals (Syngenta), fuels (Infineum) and nuclear processing (National Nuclear Laboratory) through applications demonstrators on commercial compounds and at least one scientific instrument company (Malvern Instruments). These companies will also provide membership for a steering board to ensure the project's currency to the industrial sector.