| 发明名称 |
Apparatus and Computerized Method for Optimizing or Generating a Sigma Profile for a Molecule |
| 摘要 |
An apparatus and computerized method optimizes or generates a sigma profile for a molecule by receiving a sigma profile for the molecule, calculating an activity coefficient for the molecule using the sigma profile for the molecule, calculating a solubility for the molecule using the activity coefficient for the molecule, optimizing or adjusting the sigma profile for the molecule by adjusting the sigma profile using an objective function and one or more constraints, providing the sigma profile to an output device communicably coupled to a processor. |
| 申请公布号 |
US2017083688(A1) |
申请公布日期 |
2017.03.23 |
| 申请号 |
US201515310527 |
申请日期 |
2015.05.11 |
| 申请人 |
Texas Tech University System |
发明人 |
Chen Chau-Chyun;Islam Md Rashedul |
| 分类号 |
G06F19/00;G06F17/16 |
主分类号 |
G06F19/00 |
| 代理机构 |
|
代理人 |
|
| 主权项 |
1. A computerized method for optimizing a sigma profile for a molecule comprising the steps of:
providing a processor, a memory communicably coupled to the processor and an output device communicably coupled to the processor; receiving the sigma profile for the molecule; calculating an activity coefficient for the molecule using the sigma profile for the molecule using the processor; calculating a solubility for the molecule using the activity coefficient for the molecule using the processor; optimizing the sigma profile for the molecule by adjusting the sigma profile using an objective function and one or more constraints using the processor; and providing the optimized sigma profile to the output device. |
| 地址 |
Lubbock TX US |
