期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 47, 期 4, 页码 1572-1579出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci600566j
关键词
-
类别
资金
- NIAAA NIH HHS [R01 AA013378, R01 AA020980, AA013378, R01 AA013378-04A1] Funding Source: Medline
- NIGMS NIH HHS [R01 GM064371, GM064371] Funding Source: Medline
Predicting collective dynamics and structural changes in biological macromolecules is pivotal toward a better understanding of many biological processes. Limitations due to large system sizes and inaccessible time scales have prompted the development of alternative techniques for the calculation of such motions. In this work, we present the results of a normal-mode analysis technique based on molecular mechanics that enables the calculation of accurate force-field based vibrations of extremely large molecules and compare it with two elastic network approximate models. When applied to the glycine alpha1 receptor, all three normal-mode analysis algorithms demonstrate an iris-like gating motion. Such gating motions have implications for understanding the effects of anesthetic and other ligand binding sites and for the means of transducing agonist binding into ion channel opening. Unlike the more approximate methods, molecular mechanics based analyses can also reveal approximate vibrational frequencies. Such analyses may someday allow the use of protein dynamics elucidated via normal-mode calculations as additional endpoints for future drug design.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据