Program

Day 1
20 Jul 2017

General Check-in and Registration

Conference attendants can check in at North Village Apartments upon arrival. Everyone will be provided with a name badge, campus map, room key, meal card, and conference booklet.

Picnic

Outdoor picnic behind the Trone Center along the Swan Lake

Gathering at The Paddock

Social gathering at The Paddock in Trone Center. All conference attendants are welcome. Snacks and drinks will be provided.
Day 2
21 Jul 2017

Opening Remarks

Opening remarks by Dr. George C. Shields, the director and founding member of the MERCURY consortium.

Keynote Talk I

Quantum Mechanics Basics and Applications in Developing Heavy Element Extractants
Theresa Windus

Keynote Talk II

Computational Design of Energy Relevant Materials: From Electrons to New Technologies   Theory and computation are critical aspects of the materials discovery process. Electronic structure methods, such as density functional...
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Valentino Cooper
10:40-11:00

Coffee/Snack Break

Keynote Talk III

Chemistry Under Pressure The pressure variable opens the door towards the synthesis of materials with unique properties, i.e. superconductivity, hydrogen storage media, high-energy density and superhard materials, to name a...
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Eva Zurek
12:00 - 13:-00

LUNCH BREAK

GATHERING AT THE PADDOCK

Social gathering at The Paddock in Trone Center. All conference attendants are welcome. Snacks and drinks will be provided.          
Day 3
22 Jul 2017

Keynote Talk IV

Force Field Development to Simulate a Wide Range of Systems
Revati Kumar

Keynote Talk V

Path Integrals for Nonadiabatic Processes: Quantum Dynamics from Classical Trajectories The challenge of designing new materials for efficient charge and energy transfer requires new theoretical methods that can accurately capture...
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Nandini Ananth
11:00-11:20

Coffee/Snack Break

Keynote Talk VI

Structure-Based Design as a Tool to Advance Drug Discovery
Katrina Lexa
12:20 - 13:30

LUNCH BREAK

MolSSI Workshop I – Basics of Python, MD and OpenMM

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...
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Conference Checkout

Please return keys and meal cards before leaving the conference
15:45 - 16:15

Coffee/Snack Break

MolSSI Workshop II – MD trajectory analysis and visualization

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...
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Dinner

Attendants are responsible for their own dinner on campus at the Dining Hall or somewhere off-campus. We encourage everyone to explore the options in downtown Greenville about 15 minutes drive from campus.
Day 4
23 Jul 2017
07:00 - 08:30

MolSSI Breakfast

MolSSI Workshop III – Git and GitHub

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...
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09:45-10:15

Coffee/Snack Break

MolSSI Workshop IV – Putting it all together

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 the afternoon of Saturday,...
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