Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.

Atzori, Alessio

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics. [electronic resource] - Journal of chemical information and modeling Oct 2014 - 2764-75 p. digital

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

1549-960X

10.1021/ci5003334 doi


Amino Acid Motifs
Catalytic Domain
Crystallography, X-Ray
Databases, Protein
Drug Design
Humans
Hydrophobic and Hydrophilic Interactions
Ligands
Mitogen-Activated Protein Kinase 14--chemistry
Molecular Dynamics Simulation
Molecular Sequence Data
Protein Binding
Research Design
Small Molecule Libraries--chemistry
Static Electricity
Structure-Activity Relationship