The basic concepts of molecular mechanics ("force field" methods in computational chemistry) are introduced, including bond stretch, angle bend, and torsional terms
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@andreialexander405 Жыл бұрын
The best explanations of the material, without a doubt
@yelenamostinski80132 жыл бұрын
The best computational chemistry videos I've found! Great, clear explanation. Thank you!
@dragnet2322 жыл бұрын
Great work! Thank you for sharing.
@markogobin99363 жыл бұрын
Very nice, I'm a 22 year old chemistry student, and this videos are great for revising since I have oral exam on monday :)
@mckinleypaul69433 жыл бұрын
Thumbs up for Onyx
@emersonmoreira39872 жыл бұрын
Great class!
@eversongomes57514 ай бұрын
Great class, professor.
@mevansthechemist3 жыл бұрын
Thanks so much for sharing this, David! Seeing the torsional example with H2O2 made me wonder if/how FF methods take stereoelectronic effects into account, if at all. Are they built into the torsional function or tacked on as an extra energy term? Or just ignored completely?
@DavidSherrill13 жыл бұрын
There's no *explicit* accounting of stereoelectronic effects in molecular mechanics. However, a lot of times, terms like the torsional terms are parameterized against QM data... so, they might get folded in implicitly, if they are present in the computations done to get the parameters
@Everson_studies Жыл бұрын
Thanks for these videos. Sir, what was textbook used in these classes?
@mohamedmarzouk25373 жыл бұрын
Thanks a lot for such great series of computational biology. Is any way to get the handouts, ppt of PDF ?!
@DavidSherrill13 жыл бұрын
When I get a chance I'll update my notes page with the latest PDF's... vergil.chemistry.gatech.edu/notes/index.html
@kubradurgun80645 ай бұрын
Hello sir, thank you for this explanatory lectures on Computational Chemistry which I needed a lot. May I ask which sources did you used as a text book for example while preparing these lectures?
@DavidSherrill15 ай бұрын
A lot of the material is in Szabo and Ostlund's Modern Quantum Chemistry, and in Frank Jensen's Introduction to Computational Chemistry