U.S.-India Catalyzing New International Collaboration with Anna University for Computational Enzyme Design Research: Sirt1 and Sirt3

该奖项将促进印第安纳州普渡大学和印度金奈安娜大学在化学工程领域的新的国际研究合作。化学工程学院的Raj Chakrabarti博士将与Anna大学Alagappa技术学院晶体生长中心的Krishnan Baskar博士和化学工程系合作。这个名为计算酶设计研究：Sirt1和Sirt3的项目，将研究Sirtuin酶的进化动力学与-à-vis小分子的结合，最终目标是治疗与年龄相关的疾病，如癌症、糖尿病、阿尔茨海默病和帕金森病。该项目将包括酶的计算机辅助序列和结合位点分析，以及计算机生成的序列和结构的预测活性的实验验证。计算程序将需要在Chakrabarti通用酶设计协议的框架内进行广泛的项目特定酶设计代码开发。设计算法的改进和实验工作将在普渡大学进行；而特定酶的代码开发将在安娜大学进行，这将带来世界一流的计算代码开发能力和全校范围的计算能力。Baskar教授在晶体学方面的专业知识为该项目的成功提供了至关重要的技术知识。国家科学基金会的资助将使PI能够加强安娜大学和普渡大学之间的合作联系。PI和两名高级研究生的初步访问将使他们能够确定项目的范围，与教师和学生讨论细节，并描绘各个层面的活动。对于至少一名美国研究生来说，这次访问将提供一次独特的国际研究经历。该项目汇集了团队和机构的互补优势，并通过动员国际研究团队关注具有全球影响的重大挑战问题，以经济有效的方式促进创新。这项探索性研究的结果将为随后可能提交给NSF/CBET生物工程和工程医疗保健计划的提案提供基础。

1157446 Chakrabarti This award will catalyze a new international research collaboration in chemical engineering between Purdue University, Indiana and Anna University, Chennai, India. Dr. Raj Chakrabarti, School of Chemical Engineering will collaborate with Dr. Krishnan Baskar, Crystal Growth Center and the Department of Chemical Engineering, Alagappa College of Technology at Anna University. The project, Computational Enzyme Design Research: Sirt1 and Sirt3, will study the evolutionary dynamics of Sirtuin enzymes vis-à-vis the binding of small molecules with the ultimate goal of treating age-related diseases such as cancer, diabetes, Alzheimer's and Parkinson's. This project will involve both computer aided sequence and binding-site analysis of enzymes and experimental verification of the predicted activities of computer generated sequences and structures. The computational program will entail extensive project-specific enzyme design code development within the framework of the Chakrabarti general enzyme design protocols. Enhancement of design algorithms and experimental work will be conducted at Purdue; while the enzyme specific code development will be at Anna, which brings world-class computational code development capabilities and university-wide computational proficiency. Prof. Baskar's expertise in crystallography provides technical knowledge that is critical to the success of this project. NSF funding will enable the PI to strengthen collaborative linkages between Anna and Purdue universities. The initial visit by the PI and two advanced graduate students will allow them to define the scope of the project, discuss details with faculty and students, and delineate activities at individual levels. For at least one of the US-graduate students, the visit will provide a unique international research experience. The project brings together complementary strengths from both teams and institutions, and fosters innovation cost-effectively by mobilizing international research teams through its focus on a grand challenge problem with global implications. The findings from this exploratory study will provide the groundwork for a subsequent proposal likely to be submitted to the NSF/CBET, Bioengineering and Engineering Healthcare Program.