Myoglobin-CO conformational substate dynamics: 2D vibrational echoes and MD simulations

被引：51

作者：

Merchant, KA

Thompson, DE

Xu, QH

Williams, RB

Loring, RF

Fayer, MD ^{[1
]}

机构：

[1] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

[2] Cornell Univ, Baker Lab, Dept Chem & Chem Biol, Ithaca, NY 14853 USA

来源：

BIOPHYSICAL JOURNAL | 2002年 / 82卷 / 06期

关键词：

D O I：

10.1016/S0006-3495(02)75669-5

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

Two-dimensional (2D) infrared vibrational echoes were performed on horse heart carbonmonoxymyoglobin (MbCO) in water over a range of temperatures. The A(1) and A(3) conformational substates of MbCO are found to have different dephasing rates with different temperature dependences. A frequency-frequency correlation function derived from molecular dynamics simulations on MbCO at 298 K is used to calculate the vibrational echo decay. The calculated decay shows substantial agreement with the experimentally measured decays. The 2D vibrational echo probes protein dynamics and provides an observable that can be used to test structural assignments for the MbCO conformational substates.

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页码：3277 / 3288

页数：12

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