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Table 3 Decomposition methods.

From: Towards accurate modeling of noncovalent interactions for protein rigidity analysis

Decomposition Method

Description

1

All-floppy decomposition

2

All-rigid decomposition

3

KINARI v1.0, default options

4

KINARI, vary hydrogen bond energy cutoff and exclude weak hydrogen bonds

5

KINARI, vary hydrogen bond energy cutoff and model weak hydrogen bonds as bars

6

KINARI, use default options for hydrogen bonds. compute hydrophobics and assign energy with LJ-potential. Exclude weak hphobes and model the rest as bars

7

KINARI, same as Method 6, but vary the hydrogen bond energy cutoff and model the weaker hydrogen bonds as bars

  1. We evaluate the 6 decomposition method variants. The first three serve as baselines against which the new modeling options, proposed in this paper, are compared. The data set and results of of our evaluation of the 7 methods are listed in Figure 8.