Author: seaside088

In this section users of Molecular Modeling Pro Flavor Plus and ChemicaElectrica will find some helpful and recommended suggestions for using the programs.

HS001 Adding Solvents to MMP Flavor Plus– Special solvents are used for formulating fragrances and aromas. In the root directory of the installed MMP program (mmpflavor) you will find a text file named “odor solvents”

Copy and paste the following text into the last line of the text file:

70% ethanol in water,26.07,0.863,79.7,563.5,127.3,118.5

85% ethanol in water,37.35,0.8261,78.4,545.3,107.6,132.1

Propylene Glycol,76.09,1.036,188.2,626.3,60.23,237

Dipropylene Glycol,134.16,1.023,231,653.3,35.35,418

Dihydroxypropyl Decanoate,246.32,0.996,397.5,824.1,18.62,812

Dihydroxypropyl Octanoate,218.87,1.00,366.9,792.6,21.54,702

Isopropyl Myristate,270.43,0.872,299,717.8,13.81,996

Isopropylidene Glycerol,132.15,1.041,189,642.18,40.2,361

Save the “odor solvents” file and close. When opening up MMP you will find under “odor and flavor calculations” found to the left, the pull down menu “choose a solvent” . These added solvents should be visible. When using these solvents the program will calculate odor and taste thresholds in fragrances prepared in these solvents.

HS002 Correction to Thresholds in Water –– The prediction of odor thresholds of small molecules containing sulfur and/or nitrogen can be improved by correction of the parameters used to calculate the G factors for odor and taste. Instead of using water as a solvent for sulfur or nitrogen containing molecules an improved set of parameters in “odor solvent” are suggested. As mentioned in HS001 above, Copy and paste the following text into the last line of the text file:

waterNSPolar,88.10,0.855,101,588,51.4,238

When predicting thresholds of long chain esters in water, improved prediction is found by adding the following text line in “odor solvents”:

waterLCEster,92.09,1.251,290,701.3,65.7,255

Once pasted and saved these options will be displayed in “odor and flavor calculations” found to the left, in the pull down menu “choose a solvent” . These are only required if threshold values in water are required for log chain esters.

HS003  MMP Molecular Calculations with Databases

MMP has an internal versions of various databases within the program. These databases will calculate and store properties of the molecule you have opened on the main screen of MMP.   This database is opened by selecting the “open database” in the menu file.  Choose the XML file under this menu. If you do not have any previous databases stored, you can click “cancel” and a data table will be shown.

1. In the table under “edit” click “records (Molecules)”, and “Add molecule”
2. “Do you want to add the currently displayed molecule”  click yes
3. An option is shown to add a name of the molecule,  click yes
4. The fields “name, formula, SMILES, molecular weight and structure” are filed automatically.
5. Other properties can be added by clicking edit click “Fields(properties), “add fields”
6. A new menu appears.  On the left side of this menu click “Get Field from a List”
7. A new menu is shown with most of the MMP program capabilities.  You can “ select all common calculated fields”  and then click on items to unselect or other items to select.  Otherwise, specific fields can be chosen.  Click done and the menu shows new fields to be created in your database.
8. Make sure to press OK and the list of selected fields are displayed under “list of new fields”
9. Some fields may not be occupied at the first try.  “Update calculated property”  A minimization may be required for these fields.  Once they are chosen and the values are calculated in the field. Alternatively , click “Update calculated property for all molecules”.
10. Save your file as an XML database.  Ignore the add reaction table question if asked.

Once all the desired fields are filed with values and the file is saved, a new molecule can be selected in the MMP screen.  If the XML data base is opened, then the new molecular properties are calculated by repeating  step “2” above.

HS004  Fixing Overflow messages in MMPFlavor Plus Version 9.1.20–– The calculation of boiling point for some dat and mol files may result in an overflow message. This can be corrected by replacing a file in MMP

1. Go to C:\mmpflavor\models

2. Remove the txt file; Model_of_Lit_boiling_point__C_ in the folder

3 Right click on txt file below and save to your computer. Copy and paste this text file into the folder C:\mmpflavor\models  

4 Close and start MMP flavor

5. Check the boiling point calculation with the following SMILES for bisabolene C1=C(C)CCC(C(CCC=C(C)C)=C)C1.

6. You should not get any overflow messages. 

MMPFlavor Plus バージョン 9.1.20 におけるOverflow メッセージの修正方法

一部の dat ファイルおよび mol ファイルの沸点計算の際にOverflow メッセージが表示される場合があります。これは、MMP 内のファイルを置き換えることで修正できます。

1. C:\mmpflavor\models へ移動します。

• フォルダ内の txt ファイル Model_of_Lit_boiling_point  C_ を削除します。

• 別添のtxt ファイル   「Model_of_Lit_boiling_point C_」を右クリック、およびコピーして、C:\mmpflavor\models フォルダに貼り付けます。

• MMP flavor を終了後、再起動します。

• Boiling point で Bisabolene の SMILES で 沸点計算を実施してください。

C1=C(C)CCC(C(CCC=C(C)C)=C)C1

• Overflow メッセージが表示されないことを確認してください。

和文作成：2025 年 7 月 24 日

玄川リサーチ株式会社

 Japanese text created: July 24, 2025

Gen-Scent Research Laboratory Ltd.

Model_of_Lit_boiling_point__C_

HS005 Database Calculations for MMP Scent

Instructions to be Published