Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations
Abstract Understanding the mechanisms of ligand binding to enzymes is of paramount importance for the design of new drugs. Here, we report on the use of a novel biased molecular dynamics (MD) methodology to study the mechanism of camphor binding to cytochrome P450cam. Microsecond-long MD simulations...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2017-08-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-07993-0 |