APBS commands used for a protein.

NIAID Data Ecosystem2026-03-07 收录

数据链接：

https://figshare.com/articles/dataset/_APBS_commands_used_for_a_protein_/819934 数据链接链接失效反馈

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资源简介：

For a small molecule, the input and output file names would differ. Parameters were determined with pdb2pqr.py. Grid-related parameters vary upon each case (dime, cglen, fglen, cgcent and fgcent).

创建时间：

2013-10-10

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

蛋白质静电势计算

圆二色光谱模拟

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. Four Tyr residues were consider

Figshare2019-05-14 更新60

APBS commands used for a protein.

蛋白质静电势计算

分子建模

For a small molecule, the input and output file names would differ. Parameters were determined with pdb2pqr.py. Grid-related parameters vary upon each case (dime, cglen, fglen, cgcent and fgcent).

Figshare2015-12-02 更新30

Predicted residues, pairwise distances and potential differences in carboxypeptidase A and cytochrome c peroxidases using the motif (Ala48,His52,Trp191) from a cytochrome c peroxidase (PDB id: 1DJ1).

蛋白质静电势计算

结构生物信息学

Potential differences are in units of kT/e (k is Boltzmanns constant, T is the temperature in K and e is the charge of an electron).

Figshare2015-12-02 更新00

Adaptive Poisson-Boltzmann Solver (APBS) calculated potential differences in residue pairs in β-lactamases using a Class A β-lactamase motif.

蛋白质静电势计算

β-内酰胺酶耐药性分析

Potential differences are in dimensionless units of kT/e (k is Boltzmann's constant, T is the temperature in K and e is the charge of an electron).

NIAID Data Ecosystem40

Predicted residues, pairwise distances and potential differences in carboxypeptidase A and cytochrome c peroxidases using the motif (Ala48,His52,Trp191) from a cytochrome c peroxidase (PDB id: 1DJ1).