Project 4 – Molecular Motion

Handout for Project 4 (Prof. Jeff Yarger)

Computational – Molecular Dynamics

• ASU Research Computing Resources – Agave Computer Cluster (access for CHM 343 students)
• PchemLab YouTube Videos
• Molecular Dynamics
  • NAMD
• Computational References and Resources

Cloud /Remote NMR Lab

• NMR Educational Resources
  • http://www.cis.rit.edu/htbooks/nmr/nmr-main.htm.  Basics of NMR, online interactive textbook by Joseph P. Hornak, PhD
  • http://www-keeler.ch.cam.ac.uk/lectures/Irvine/.  Lecture notes from James Keeler, author of the excellent NMR textbook Understanding NMR Spectroscopy
• Practical NMR Resources
  • Remote and Automated NMR Systems at ASU.
    • Videos – Vimeo (ASU NMR Instruments).
  • NMR solvent chart from Cambridge Isotopes
  • http://www.bruker-nmr.de/guide/eNMR/chem/NMRnuclei.html NMR Periodic Table
  • http://www.nmrdb.org/new_predictor/.  Online resource for predicting standard 1D and 2D NMR spectra
  • http://www.chemspider.com/.  Good resource for information on organic compounds. Often times there are either simulated or user-submitted NMR spectra available.
  • http://matematicas.udea.edu.co/~carlopez/practical_guide_nmr_1994_2002.pdf.  Guide for multiplet analysis of 1H NMR spectroscopy
• NMR Software
  • Mestrenova – Leading NMR data processing software. (also available at myapps.asu.edu for students)
    • Installation and licensing details can be found through myApps: https://myapps.asu.edu/app/mnova. Please note you will need to be running Cisco VPN both on and off campus while using the software to license it: https://asu.service-now.com/kb_view.do?sysparm_article=KB0015179
  • Bruker Topspin 4 – Free data processing software license for academic users. You must register for an account using .edu email address.
  • DMFit – leading solid-state NMR fitting tool for SSNMR data analysis
  • NMRBox – Virtual Machine with pre-installed NMR software and tools, including Topspin, MestreNova, NMRPipe, DOSY Toolbox, and many more.

Data & Error Analysis (Reporting)

• YouTube PchemLab Channel (Several Videos on General Error Analysis, Rubrics and Reports)
• Canvas – Handouts and Info on Reports, Error Analysis and Data Analysis (Copyrighted material, so only available at ASU Canvas for students enrolled in CHM 343).