Electronic circular dichroism spectroscopy of proteins - electrostatic potential data for BPTI

Electrostatic potentials computed by the APBS code using the CHARMM force field for the X-ray structure (PDB: 5pti) and NMR frames 3, 5, and 17 (PDB: 1pit) of BPTI. <br>Four Tyr residues were considered for each structure: Tyr10, Tyr21, Tyr23 and Tyr35.<br>Atoms starting at the beta carbon atom (CB atom) to the atom at the end of the side chain in the Tyr residue of interest had their atomic charge and radius field parameters set to zero in the APBS input PQR file.<br>The 16 files are in the OpenDX scalar data format.<br><br>./zeroTyr10 contains four .dx files for Tyr10<br>./zeroTyr21 contains four .dx files for Tyr21<br>./zeroTyr23 contains four .dx files for Tyr23<br>./zeroTyr35 contains four .dx files for Tyr35

本数据集包含采用APBS程序结合CHARMM力场，针对牛胰胰蛋白酶抑制剂（Bovine Pancreatic Trypsin Inhibitor，BPTI）的X射线衍射结构（PDB: 5pti）以及3号、5号、17号核磁共振（Nuclear Magnetic Resonance，NMR）构象帧（PDB: 1pit）计算得到的静电势。
每个结构均选取4个酪氨酸（Tyrosine，Tyr）残基：Tyr10、Tyr21、Tyr23与Tyr35。
在APBS输入的PQR文件中，目标酪氨酸残基内从β碳原子（CB原子）起始至侧链末端原子的所有原子，其原子电荷与半径场参数均被设为0。
本次数据集共包含16份文件，均采用OpenDX标量数据格式存储。

./zeroTyr10 目录下存有针对Tyr10的4个.dx格式文件
./zeroTyr21 目录下存有针对Tyr21的4个.dx格式文件
./zeroTyr23 目录下存有针对Tyr23的4个.dx格式文件
./zeroTyr35 目录下存有针对Tyr35的4个.dx格式文件