![]() ![]() As a result, these effects are normally neglected in conventional simulations of materials, and predictive power is limited as a result.Īs an added problem, simulating molecules is even more difficult when dealing with outside influences, such as when the molecule is in a solution, encapsulated (such as when used to aid drug delivery), tagged with other molecules, or in contact with a cell surface. A good way of handling these effects, (incorporating quantum mechanical effects), without prohibitive computational expense, hasn’t yet been developed. This behavior leads to a wide range of interactions, such as electron fluctuations (polarization) and charge distortion (dispersion) which influence how matter behaves. Conventional ball and stick model of the sucrose molecule Unlike the conventional “ball and stick” picture, the electrons within molecules are mobile they fluctuate, redistribute themselves and are distorted by their complex environments. ![]()
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