Lear Sam, Cobb Steven L
Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK.
J Comput Aided Mol Des. 2016 Mar;30(3):271-7. doi: 10.1007/s10822-016-9902-7. Epub 2016 Feb 24.
The ability to calculate molecular properties such as molecular weights, isoelectric points, and extinction coefficients is vital for scientists using and/or synthesizing peptides and peptoids for research. A suite of two web utilities: Peptide Calculator and Peptoid Calculator, available free at http://www.pep-calc.com, are presented. Both tools allow the calculation of peptide/peptoid chemical formulae and molecular weight, ChemDraw structure file export and automatic assignment of mass spectral peaks to deletion sequences and metal/protecting group adducts. Peptide Calculator also provides a calculated isoelectric point, molar extinction coefficient, graphical peptide charge summary and β-strand contiguity profile (for aggregation-prone sequences), indicating potential regions of synthesis difficulty. In addition to the unique automatic spectral assignment features offered across both utilities, Peptoid Calculator represents a first-of-a-kind resource for researchers in the field of peptoid science. With a constantly expanding database of over 120 amino acids, non-natural peptide building blocks and peptoid building blocks, it is anticipated that Pep-Calc.com will act as a valuable asset to those working on the synthesis and/or application of peptides and peptoids in the biophysical and life sciences fields.
对于使用和/或合成用于研究的肽和类肽的科学家而言，计算诸如分子量、等电点和消光系数等分子性质的能力至关重要。本文介绍了一套两个网络实用工具：肽计算器（Peptide Calculator）和类肽计算器（Peptoid Calculator），可在http://www.pep-calc.com免费获取。这两个工具都允许计算肽/类肽的化学式和分子量、导出ChemDraw结构文件以及将质谱峰自动分配给缺失序列和金属/保护基团加合物。肽计算器还提供计算出的等电点、摩尔消光系数、肽电荷的图形总结以及β链连续性概况（针对易于聚集的序列），表明潜在的合成困难区域。除了这两个实用工具都具备的独特自动光谱分配功能外，类肽计算器是类肽科学领域研究人员的首创资源。随着包含超过120种氨基酸、非天然肽构建块和类肽构建块的数据库不断扩展，预计Pep-Calc.com将成为那些致力于在生物物理和生命科学领域合成和/或应用肽和类肽的人员的宝贵资产。
