Sentence examples for minimum conformation found from inspiring English sources

The global minimum conformation found is generally within 2 kJ/mol of the published 3D structure.

In those cases the energy difference between global minimum conformations found by different runs can be at or near zero, corresponding to more or less identical conformations.

A thorough search of the conformational space is necessary before the global minimum conformation is found.

One is similar to the conformation found in the apo mAChE crystal structure and it is termed apo conformation.

The local search procedure employs the stopping criterion (m/δ)D/γ, where m is an estimation of the average number of neighbouring conformations, γ relates to the mean of non-zero differences of the objective function for neighbouring conformations, and 1−δ is the confidence that a minimum conformation has been found.

Some comments pointed the fact that the notion of convergence can be very subjective, especially when dealing with MD trajectories where multiple minima (conformations) can be found over time (see comments in Additional file 3).

The conformational space is complex and the global minimum conformation has a distinctly folded shape.

Given a crystallographic binding conformation or a three dimensional computational binding hypothesis, the program identifies the global minimum conformation, the local minimum closest to the input conformation as well as four intermediate conformations between the input and the local minimum.

A fit into the wrong local minimum conformation usually produces outliers in multiple measures.

The ∆E is computed relative to the global minimum conformation as described in the sdfMMConfAnalysis section above.

A further NMA study identified another different local minimum conformation (L3) and two transition state conformations (T1 and T2).