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You are thinking about reactions as written out in a chemistry textbook. Those representations tell you about the reactants, products and maybe a few other deta
by shiven 13y ago
You are thinking about reactions as written out in a chemistry textbook. Those representations tell you about the reactants, products and maybe a few other details like catalysts, solvents and temperature. However, none of it explains the mechanism at the quantum or atomic level. Simulating the reaction with specialized software enables you to 'calculate' additional data points, such as, free energy, enthalpy and entropy among others, using 'molecular dynamics' (which 'solves' Classical and Quantum Mechanics equations for a given system and is extremely essential to understand movement of different parts of a molecule and their interaction with surrounding atoms to build a more complete picture of 'how' a reaction proceeds).
Today is a great day for computational chemistry. It is good to see the detailed Nobel announcement acknowledge other stalwarts of the field like Peter Kollman (who created AMBER, a package similar to CHARMm by Karplus et al). I have no doubt that Kollman would have received this prize had he been alive today.
- raverbashing 13y agoExactly Chemistry is applied physics. Chemistry answers that H2 and O2 can be joined to form water under certain conditions, but doesn't answer the "Whys" Physics answers that. And the answer goes around orbitals, energy states, electrons, etc.
- aristomc 13y ago"Chemistry answers that H2 and O2 can be joined to form water under certain conditions, but doesn't answer the whys". Chemistry does answer the whys beyond product yields, why certain elements react is vastly covered throughout organic, inorganic & physical chemistry . It is the basis of these sub-fields, and how this is determined is looking at orbitals, energy states etc...
- raverbashing 13y agoYes, there's an overlap of knowledge So, Pauli's exclusion principle is Physics or Chemistry? I'd say it's "both".
- xerophtye 13y agoPhysical Chemistry. (its a real thing)
- selimthegrim 13y agoAsk yourself who invented the "Hubbard" (Pariser-Parr-Pople) model originally the next time you say that, or where the "Berry" (Mead & Truhlar/Longuet-Higgins) phase really came from. This notion that reductionism is a one way street is stupid.
- raverbashing 13y ago"This notion that reductionism is a one way street is stupid." I never said reductionism is a one way street. But in simulations you usually work bottom-up (in abstractions). Of course, sometimes you can't do that, because it's overly complex. My field (electrical engineering) has a lot of physics as well and I don't mind if those who invented the techniques I use were physicists or engineers (or something else), or if such and such things are in the "engineering" domain or the "physics" domain, I just use them. The point is moot.
- bbgm 13y agoI am pretty certain that Kollman would have got it if he were alive, especially given some of PBSA/GBSA work he did towards the end.