Supplementary FIles for Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study

This repository contains supplementary files for the initial submission of:

Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study
Evan J. van Aalst, Corey J. McDonald, and Benjamin J. Wylie

Files found in this repository include:
1. Raw fids corresponding to the solid-state NMR spectra used in this work.
2. The script, model structures, and predicted chemical shifts used in the COMPASS proof of concept.
3. Input molecular dynamics files derived from CHARMM-GUI including all mdp files, initial model structure files, and the production script.
4. Model structures per ns derived from MD trajectories with corresponding predicted chemical shift lists and associated experimental chemical shift lists.

本仓库为下述稿件的首次投稿提供补充文件：
《胆固醇偏倚趋化因子受体CCR3的构象景观：一项基于魔角旋转固体核磁共振（Magic Angle Spinning Solid-State Nuclear Magnetic Resonance, MAS SSNMR）筛选的分子动力学研究》
Evan J. van Aalst、Corey J. McDonald与Benjamin J. Wylie

本仓库所包含的文件如下：
1. 本研究中所用固体核磁共振谱图对应的原始自由感应衰减（Free Induction Decay, FID）数据。
2. COMPASS概念验证研究中所用的脚本、模型结构与预测化学位移数据。
3. 源自CHARMM图形用户界面（CHARMM-GUI）的分子动力学输入文件，包含全部mdp（分子动力学参数）文件、初始模型结构文件与生产模拟脚本。
4. 从分子动力学（Molecular Dynamics, MD）轨迹中提取的每纳秒模型结构，以及与之对应的预测化学位移列表与配套实验化学位移列表。