Program downloads
ChemDraw: Texas State students and employees can download the latest version here.
EasySpin: This free software interfaces with Matlab to simulate EPR spectra. To learn how to use EasySpin, watch the YouTube videos in EasySpin Academy, which are made by Stefan Stoll, the creator of EasySpin.
IMoS: This Ion Mobility Spectrometry Suite is a nice introductory program that accepts molecular coordinates files and calculates collision cross-section (CCS) values.
Matlab: Texas State students and employees can download the latest version here. This is essential to run EasySpin.
Mendeley Desktop: This program allows you to build a library of references and cite them in MS Word.
mMass: This free program is great to plot and simulate mass spectra, particularly high-resolution data where exact masses are required (the electron mass is taken into account). It also includes peptide sequencing tools.
ORTEP (PC only): Produces Oak Ridge Thermal Ellipsoid Plots. Eats .cif, .xyz or .mol2 and spits out ORTEP, XYZ or POV-ray files. Once you have downloaded and installed the program, fill out the license form and check your email. Save the text in the message as a .txt file and place it in your ORTEP3 directory. Lastly, you need to change your environmental variables so ORTEP3 can recognize certain files. Do this by going to Control Panel -> System and Security -> System -> Advanced system settings -> Environment Variables. Make a new system variable with Variable name “ortep3dir” and Variable value “c:/ortep3” (or wherever the ORTEP3 program is).
POV-ray (PC only): This Point-of-View ray-tracing program nicely renders coordinates fed in through ORTEP (among other programs).
PyMOL: A great tool to visualize biomacromolecular structures. It is easy to focus on particular features of a protein, such as active-site cofactors.
SciFindern: This online tool lets you search the literature according to molecular structure as well as typical search terms (subject, author, etc.).
SpinWorks: A free program to process and plot NMR data.
Helpful lynx
CASSI: The Chemical Abstracts Service Source Index page helps you find info about a journal, for example, about which abbreviation to use when citing an article.
Faces: Use this website to book NMR time. The Group is “TXSTNMR” and you may choose your own username and password (doesn’t have to be your TXST ID).
FOM: The Facilities Online Manager allows you to book instruments in the Shared Research Operations (SRO).
IONiC VIPEr: Any student or instructor interested in inorganic chemistry can benefit from VIPEr. Established by the passionate IONiC community, there are lots of resources here. In particular, check out the problem set co-authored by Dave on the organometallic chemistry in magnesium batteries.
NMR training: Click here to schedule NMR training/checkout once you’ve run a few supervised experiments and are confident.
PDB: The Protein Data Bank has lots of biomolecular structures and info. For example, if you wanna learn the basics about a class of proteins, try PDB-101.
Supramolecular.org: The website supramolecular.org has lots of useful info about conducting titration experiments (e.g. using NMR spectroscopy) to study the thermodynamics of solution-phase equilibria.
Journals
Angewandte Chemie, International Edition
Chemistry – A European Journal
Coordination Chemistry Reviews
European Journal of Inorganic Chemistry
Journal of the American Chemical Society
Journal of the American Society for Mass Spectrometry
Proceedings of the National Academy of Sciences of the United States of America