Balanced Force Field ff03CMAP Improving the Dynamics Conformation Sampling of Phosphorylation Site.

ABSTRACT: Phosphorylation plays a key role in plant biology, such as the accumulation of plant cells to form the observed proteome. Statistical analysis found that many phosphorylation sites are located in disordered regions. However, current force fields are mainly trained for structural proteins, which might not have the capacity to perfectly capture the dynamic conformation of the phosphorylated proteins. Therefore, we evaluated the performance of ff03CMAP, a balanced force field between structural and disordered proteins, for the sampling of the phosphorylated proteins. The test results of 11 different phosphorylated systems, including dipeptides, disordered proteins, folded proteins, and their complex, indicate that the ff03CMAP force field can better sample the conformations of p

SUBMITTER: Zhong B 

PROVIDER: S-EPMC9569523 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature