The researchers did not address an assertion by some critics that their energy calculations were faulty.

The local elevation method can be applied to free energy calculations as well as to conformational searching problems.

In free energy calculations the local elevation technique is applied to level out the free energy surface along the selected set of variables.

You'd better hope that your energy calculations are better than that little gem.

The pair search scales cubically and is the slowest part of the algorithm (aside from energy calculations).

Desmond can also be used to perform absolute and relative free energy calculations.

Minimal energy calculations do not always match the real-life folding.

So it's a lot more complicated than just doing a kinetic energy calculation, but that calculation does help to explain the difference in acceleration times.

Enterprise here designates an array of rules for the conduct of one's everyday existence: energy, initiative, ambition, calculation, and personal responsibility.

Statistical potentials are more computationally efficient than energy calculations.