Computational molecular modeling has made great strides in providing support for experimental studies in chemistry, physics and biology following continual advancements in hardware, networking, and data management. However, utilizing computational methods itself is daunting for the novice user as molecular simulations require not only thorough theoretical background, but also technical experience in data parsing between various programs, data visualization of large data sets, and terminal-based programming. Moreover, working with increasingly larger datasets and various data formats becomes a serious time sink and error source even for the most experienced users. To address questions of data compatibility, analysis and visualization, we introduce iSpiEFP – a local graphical user interface (GUI) that streamlines multi-scale calculations with Effective Fragment Potential (EFP) – a sophisticated ab initio based method for modeling non-covalent interactions. iSpiEFP serves as a workflow manager for system visualization, access to a cloud-based amazon web server (AWS) database of EFP parameters, high-performance simulations, and data analysis. The talk will begin with a brief overview of modern methods for describing non-covalent interactions. It will proceed with validation of EFP on biological datasets and conclude with a demonstration of iSpiEFP as the tool enabling users to perform state-of-the-art simulations of ligand-protein binding, molecular crystal structures and optical properties of photoactive materials.

iSpiEFP: Automating the computational workbench

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.