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      2018 MERCURY Conference for Undergraduate Computational Chemistry in Greenville

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      July 19, 2018

      Thursday   2:00 PM

      3300 Poinsett Highway
      Greenville, South Carolina 29613

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      2018 MERCURY Conference for Undergraduate Computational Chemistry

      The 17th annual MERCURY Conference for Undergraduate Computational Chemistry will be held July 18/19-21, 2018 at Furman University in Greenville, SC. This conference begins with a pre-conference MolSSI Coding Workshop for up to 50 attendees on July 18-19, 2018, followed by the general conference July 19-21, 2018. The detailed program is available at the conference website. Conference Program: Please check the conference program for other details.  Thursday, July 19 02:00-06:00 PM   Conference check-in 06:00-08:00 PM   Picnic 08:00-11:59 PM  Social gathering at The Paddock on campus Friday, July 20 08:30-08:40 AM  Opening remarks  08:40-09:40 AM  Keynote talk I 09:40-10:40 AM  Keynote talk II 11:00-12:00 PM  Keynote talk III 01:30:03:00 PM   Students' 2-minute oral talks  03:00-04:15 PM   Poster session I 04:15-05:30 PM   Poster session II 05:30-05:45 PM  Conference picture 05:30-07:00 PM  Dinner 08:00-11:59 PM  Social gathering at The Paddock on campus Saturday, July 21 09:00-10:00 AM   Keynote talk IV 10:00-11:00 AM   Keynote talk V 11:20-12:20 PM   Keynote talk VI 12:20-01:30 PM   Lunch 01:30-02:30 PM   Conference checkout   Keynote Speakers:   Here are this year's confirmed speakers giving talks in the mornings of July 20 and 21, 2018.   CHRISTOPHER J. CRAMER, Professor, University of Minnesota SARYU FENSIN, Staff scientist, Los Alamos National Laboratory LAURA GAGLIARDI, Professor, University of Minnesota RIGOBERTO HERNANDEZ, Professor, Johns Hopkins University BETHANY KORMOS, Senior principal scientist, Pfizer CARLOS SIMMERLING, Professor, Stony Brook University   MolSSI Coding Workshop: Molecular Sciences Software Institute (MolSSI) is pleased to announce a workshop for MERCURY attendees to learn beginning programming skills. This two-session coding workshop will be held on July 18 and 19, 2018 and be open to up to 50 attendees. During the workshop you will learn some basics of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, how to make modifications to these software packages, and how to submit those changes for inclusion in the GitHub repository. Paul Nerenberg (California State University, Los Angeles), Aurelia Ball (Skidmore College), and Theresa Windus (Iowa State University) will lead you through hands-on exercises and simulations. Each student is expected to bring their own laptop and to complete an interactive, free Python tutorial before the workshop. Specific reading, software download (+ installation) instructions, and instructional materials will be provided after registration. The detailed schedule is provided at on the workshop page.  Tuesday, July 17 03:00-06:00 PM: MolSSI attendees check in at Judson Hall lobby Wednesday, July 18 09:30-10:00 AM: Installation help for those who need it 10:00-10:15 AM: Intro and welcome 10:15-11:00 AM: Lecture – Intro to molecular mechanics/force fields 11:00-12:00 PM: Activity – Create a force field file 01:30-02:00 PM: Getting familiar with Anaconda environment and using Jupyter notebooks 02:00-02:15 PM: Lecture – Intro to molecular dynamics 02:15-03:00 PM: Activity – MD simulations of alkanes 03:30-04:45 PM: Activity – Trajectory analysis of alkane simulations 07:30-8:30 PM: Social hour  Thursday, July 19 09:00-09:30 AM: Activity – MD simulation of BPTI 09:30-09:45 AM: Lecture – Brief primer on protein dihedral angles 09:45-10:45 AM: Activity – Trajectory analysis of BPTI simulation 11:15-12:15 PM: Git and GitHub 01:30-03:30 PM: Putting it together: making a new feature in OpenMM, logging the changes with Git, and pushing them to GitHub Undergraduate Poster Sessions: Besides the six keynote talks that provide background and specific findings in specialized fields, the Undergraduate Poster Session has been an essential part of MERCURY conferences. This conference is an excellent forum for undergraduates to present their work and to learn from experts in the field, allowing them to put their own research into perspective. It is equally valuable as a networking event for faculty working with undergraduates. Undergraduates from all types of institutions are invited to come present their work. Students who have graduated from college and have not begun their graduate work are also invited to present. Graduate students and postdoctoral associates may attend to learn about working effectively with undergraduate research students. Instructions about abstract submission and poster guidelines are posted here. Please note that student abstracts need to be submitted no later than Friday, July 6, 2018.     Registration Fee: Conference fees for those coming from non-MERCURY groups are $300 for faculty, staff, postdocs, and graduate students, $200 for guests needing meals and housing, and $150 for undergraduate students. The fee covers registration, housing, and meals from 4PM Tuesday, July 17 to 2PM Saturday, July 21 for MolSSI conference attendees 4PM Thursday, July 19 to 2PM Saturday, July 21 for everyone else You can pay for it online using a credit card, or offline by sending a check or money order along with your registration confirmation to MERCURY ConsortiumOffice of the VP of Academic Affairs and ProvostFurman University3300 Poinsett HighwayGreenville, SC 29613 Conference registration closes Friday, July 6, 2018.  Other details about the conference and information can be found here:

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