Program

Day 1
15 Jul 2019

MolSSI Check-in

If you are arriving earlier or later than the allotted time for check-in, please call Tristan De La Cruz at 470-554-1002.
Day 2
16 Jul 2019

MolSSI Workshop

Installation help for those who need it.
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Workshop

Introductions and welcome.
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Lecture

Introduction to quantum mechanics
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Getting familiar with the Anaconda environment and using Jupyter notebooks
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Molecular optimizations
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Lecture

Introduction to potential energy surfaces and torsional barriers
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Generating intramolecular torsional potential energy scans
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Lecture

Intermolecular potential energy surface scans
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Generating intermolecular potential energy scans
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg
15:30-15:45

MolSSI Snack Break

MolSSI Lecture

Link of quantum mechanics to spectral properties
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Simulation of spectral properties
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg
Day 3
17 Jul 2019
Day 4
10 Dec 2019

MolSSI Lecture

Basics of redox chemistry
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg
Day 5
17 Jul 2019

MolSSI Activity

Redox simulations
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg
10:45-11:15

MolSSI Snack Break

MolSSI Activity

Git and GitHub
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

MolSSI Activity

Putting it together
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg

General Check-In and Registration

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

MolSSI Activity

Wrap-up
Lee-Ping Wang
Olaseni Sode
Paul Nerenberg
Day 6
18 Jul 2019

Keynote: Anne McCoy

Stories encoded in vibrational spectra:  Obtaining insights into the structure and spectroscopy of water from studies of ion-water complexes In this talk I will begin with an overview of computational...
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Anne McCoy

Keynote: Sapna Sarupria

Building and applying in silico nanoscopes for gas hydrates and ice Nucleation – that is the onset of a new phase from a metastable phase – is a difficult phenomenon...
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Sapna Sarupria
10:40-11:10

Coffee Break

Keynote: Adrian Roitberg

Is Quantum Chemistry Amenable For Machine Learning? Are The Computers Coming For Our Jobs? For decades, computational chemists have been searching for new ways to develop faster and more accurate...
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Adrian Roitberg
Day 7
19 Jul 2019

Keynote: Melissa Landon

From Ideation to Lead Optimization: Accelerating Drug Discovery with Computer-Aided Design It has been estimated that 66% of all preclinical drug discovery projects ultimately fail to advance to clinical trials....
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Melissa Landon

Keynote: Nicholas Mayhall

Using Quantum Computers to Solve Quantum Chemistry Problems Quantum mechanical simulations of molecules provides a sub-atomic understanding of chemical reactions and properties. Due to the exponential scaling of the simulation...
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Nick Mayhall
11:00-11:30

Coffee Break

Keynote: Frank Pickard

The Thermodynamics of Polymorphism: Using Computer Modeling to Make Better Medicines Medicines are composed of active ingredients, which target a specific biological effect, and inactive ingredients, which facilitate safe manufacture...
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Frank Pickard