Steered molecular dynamics study of inhibitor binding in the internal binding site in dehaloperoxidase-hemoglobin
详细信息 查看全文
- 作者：Zhisen Zhanga ; Andrew P. Santosc ; Qing Zhouc ; Lijun Liangb ; Qi Wangb ; Tao Wub ; tao_wu@zju.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Stefan Franzenb ; c ; Franzen@ncsu.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Binding pathway ; Potential of mean force ; Protein-ligand interaction ; Michaelis&ndash ; menten kinetics ; Steered molecular dynamics ; Jarzynski equality
- 刊名：Biophysical Chemistry
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：211
- 期：Complete
- 页码：28-38
- 全文大小：1428 K
文摘
- •
Use of steered molecular dynamics to determine molecular binding trajectory in a protein
- •
Comparison of umbrella sampling and jarzynski equality methods for validation
- •
Systematic test of effect of restraints on calculated binding free energy
- •
Comparison of calculated binding free energy with experiment in dehaloperoxidase
- •
General method applicable to full range of substrates and inhibitors that bind to dehaloperoxidase