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

1157446查克拉巴蒂该奖项将推动印第安纳州普渡大学和印度金奈的安娜大学在化学工程领域开展新的国际研究合作。化学工程学院的Raj Chakrabarti博士将与晶体生长中心的Krishnan Baskar博士和安娜大学阿拉加帕理工学院化学工程系合作。该项目名为计算酶设计研究：SIRT1和SIRT3，将研究Sirtuin酶与小分子结合的进化动力学，最终目标是治疗与年龄相关的疾病，如癌症、糖尿病、阿尔茨海默氏症和帕金森氏症。该项目将涉及酶的计算机辅助序列和结合位点分析，以及对计算机生成的序列和结构的预测活性进行实验验证。计算程序将需要在查克拉巴蒂通用酶设计协议的框架内开发广泛的特定于项目的酶设计代码。普渡大学将加强设计算法和实验工作；而特定于酶的代码开发将在Anna进行，这将带来世界级的计算代码开发能力和整个大学的计算熟练程度。巴斯卡教授在结晶学方面的专业知识提供了对该项目的成功至关重要的技术知识。NSF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。国际学生联合会和两名高级研究生的首次访问将使他们能够确定项目的范围，与教职员工和学生讨论细节，并勾勒出个人层面的活动。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体验。该项目汇集了团队和机构的互补优势，并通过关注具有全球影响的重大挑战问题动员国际研究团队，以具有成本效益的方式促进创新。这项探索性研究的结果将为可能提交给NSF/CBET、生物工程和工程医疗计划的后续提案提供基础。

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.