Computers in Chemistry
Emilio is an active member in the Computers In Chemistry (COMP) Division of the American Chemical Society (ACS). He is a Councilor for the COMP Division and was the Programming Chair from the Spring 2011 (Anaheim, California) to the Spring 2015 (Denver, Colorado) meetings.
He was elected to the Committee on Committees (ConC) at the fall 2016 meeting for a three year term (2017-2019). ConC is responsible for observing ACS national committees and providing insights to help the committees fulfill their mission. ConC's duties include the evaluation and selection of committee members along with recommending the committee chair to the ACS President.
Editorial and Scientific Advisory Boards
Journal of Molecular Graphics and Modelling
Emilio was appointed as an Editor for the Journal of Molecular Graphics and Modelling in September 2017.
The Journal of Molecular Graphics and Modelling publishes scientific articles related to the use of computational methods in the exploration of biological and physical processes. Specifically, articles related to computational methodology, drug discovery, material science, molecular dynamics, protein structure-function, quantum chemistry, and cheminformatics.
American Chemical Society’s Presentations on Demand
As an Associate Editor for Presentations on Demand (PoD) Emilio was responsible for aiding in the selection of national meeting symposia for recording by the ACS for the Biological Chemistry (BIOL), Chemical Information (CINF), and Computers in Chemistry (COMP) technical divisions. The ACS discontinued the PoD program after the spring 2016 meeting in San Francisco.
Emilio was a member of the EuroQSAR 2012 and EuroQSAR 2016 Scientific Advisory Boards.
Lansing Area R Users Group
Emilio is a co-organizer of the Lansing Area R Users Group (laRUG). Bringing together Lansing area R users for discussions on data science (analysis and predictive modeling), big data, and all things R. This group provides a relaxed environment to exchange ideas and discuss R and is open to new to R users (and programming), a statisticians, and advanced users.
The first hour of the meetup is devoted to a specific topic while the second hour is more of an open question and answer session – or it might be a continuation of the first hour. Typically our monthly laRUG meetings focus on helping each other with R code and questions, discussions on newly found R packages, while every quarter a member demonstrates an aspect of R or an R package in which they have expertise. More information about laRUG is here.
Teach-Discover-Treat (TDT) is an initiative to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases. The tutorials and computational models are solicited through a competition and made available on the TDT website.
The TDT competitions (2012 and 2014) put a premium on creating reproducible tutorials. The requirement to provide and document workflows using freely available software tools demonstrates this commitment. The submitted and judged tutorials are available on the TDT website. Through a partnership with compound suppliers and HTS facilities, the hit compounds from the winning submissions are being tested for activity. In each competition, participants were provided datasets and challenged to discover lead compounds to fight several neglected diseases. The 2012 and 2014 competitions focused on new treatments for Malaria, toxoplasmosis, and cryptosporidiosis.
Chemistry Day at Impression5
The Michigan State University local section of the American Chemical Society organizes and presents a yearly Chemistry Day celebration. Please visit the Chemistry Day website for more information. Everyone is invited. By the way admission is free!