As part of the SAMPL6 host-guest blind challenge, the AMOEBA force field was applied to calculate the absolute binding free energy for a cucurbit[8]uril host complexed with 14 diverse guests, ranging from small, rigid structures to drug molecules. The AMOEBA results from the initial submission prompted an investigation into aspects of the methodology and parameterization employed. Lessons learned from the blind challenge include: a double annihilation scheme (electrostatics and van der Waals) is needed to obtain proper sampling of guest conformations, annihilation of key torsion parameters of the guest are recommended for flexible guests, and a more thorough analysis of torsion parameters is warranted. When put in to practice with the AMOEBA model, the lessons learned improved the MUE from 2.63 to 1.20 kcal/mol and the RMSE from 3.62 to 1.68 kcal/mol, respectively. Overall, the AMOEBA protocol for determining absolute binding free energies benefitted from participation in the SAMPL6 host-guest blind challenge and the results suggest the implementation of the methodology in future host-guest calculations.
Clemson Engineers for Developing Countries (CEDC) is a multi-level, immersive service-learning program that provides sustainable solutions aimed at improving the quality of life of the Central Plateau of Haiti in which students lead design, planning, and project implementation. CEDC operates under a corporate organizational structure, including vertical integration from first-year to graduate students and horizontal integration from over 30 majors, and works on between 15 and 20 projects per semester. The program also features multidisciplinary teams of 2-4 interns who live in Haiti year-round, fall and spring break trips to Haiti for groups of 10-14 students to collect data for their projects, and a course at Clemson University for students to work on their multi-semester projects. The program has designed and managed over $2 million in construction projects in Haiti, all with direct oversight and management from the CEDC interns. This paper discusses CEDC’s evolution to its current state, including program formation and unique operating structure, describes a few selected infrastructure and community development projects and presents student perceptions of the program.
Dr. Dancz's research interests include developing active, experiential-learning activities on topics of NAE Engineering Grand Challenges, UN Sustainable Development Goals, sustainability for civil engineers, and assessment of student-learning outcomes and motivation towards these topics, with emphasis on online platforms for delivering these educational opportunities and service-oriented engineering programs in which students can take actions towards these topics. As a Kolbe TM Certified Consultant, Dr. Dancz uses conative assessment to empower individuals with diverse problem-solving instincts to improve productivity, communication, leadership, and impact the diversity of engineers as global change-makers.
Haiti has the worst drinking-water indicators in the Western Hemisphere and access to improved water sources has not dramatically improved for over two decades. This limited success despite hefty investments can be attributed to a variety of reasons including lack of community involvement and lack of long-term support of operation and maintenance for rural water systems. This paper presents a case study of Haiti’s first municipal chlorinated water system in the rural Central Plateau and critically examines its effectiveness. While the technology behind the Cange water system is highly innovative and effective, its lack of community involvement and feasible operation/maintenance jeopardizes its long-term viability. Methods to sustain the system without major external intervention are currently being developed and attempted through a partnership with Haiti’s public water sector. NGOs and organizations should ensure that an appropriate community development framework is established prior to system installation so that these problems can be avoided.
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