Maqaalkan, waxaan ku dabooli doonaa software-ka Molecular Modeling ee^{(Molecular Modeling software)} ugu fiican Windows 10 PC. Isticmaalka freeware-kan, waxaad abuuri kartaa noocyo kala duwan oo isku-dhisyo kiimiko ah oo fudud ama adag. Soo ururinta software-ku waa mid waxtar u leh ardayda bioinformatics, injineernimada kiimikada, iwm. Waxaad ku dari kartaa walxo kala duwan miiska xilliyeedka^{(Periodic Table)} si aad u sameysid xarun kiimiko. Intaa waxaa dheer, software-kan, waxaad sidoo kale ku arki kartaa isku-dhafka kiimikaad ee qaabab kala duwan, sida fiilooyinka, kubbadda iyo ul, tuubooyinka, kubbadda iyo dhululubada^{(wireframe, ball and stick, pipes, ball and cylinder)} , iyo in ka badan.

Molecular Modeling software ee Windows 10

Qaar ka mid ah software-kan waxa kale oo ka mid ah kooxo iyo qaabab kiimiko oo kala duwan si ay kuugu habboonaato. Kaliya^(Simply) dooro iyaga, oo qaabkaaga kiimikaad waa diyaar. Tusaalooyinka kooxaha kiimikada waxaa ka mid ah  alkohols, benzene, aldehydes, amino acids^{(alcohols, benzene, aldehydes, amino acids)} , iwm. Marka laga reebo taas, waxaad sidoo kale samayn kartaa xisaabinta kiimikada sida  tamarta, dhererka curaarta^{(energy, bond length)} , iwm.

1. Avogadro
2. MoluCAD
3. ArgusLab
4. Naqshadeeye Ascalaph

Aynu eegno iyaga.

1] Avogadro

 Avogadro  waa freeware qaabaynta molecular heer sare ah oo la socota astaamo badan. Its interface user-saaxiibtinimo ka dhigaysa mid fudud in ay fahmaan dadka isticmaala. Markaad furto software-ka, waxaad arki doontaa shaashad madow iyo guddi dhinaca bidix ah. Waxaad ka heli kartaa qaar ka mid ah walxaha sida caadiga ah loo isticmaalo " menu-ka hoos u dhaca^{(drop-down menu)} " ee ku yaala dhinaca bidixda. Haddii aad rabto in aad gasho dhammaan walxaha, si fudud guji " kale^(other) " ee ku jira liiska hoos-u-dhaca ah, software-ku wuxuu soo saari doonaa miiska xilliyeedka^{(Periodic Table)} . Cunsurka aad ka doorato Jadwalka xilliyeedka^{(Periodic Table)} waxa laga heli karaa liiska hoos u dhaca.

Talaabooyinka lagu sawirayo iskudar kiimiko:

1. Ka dooro^(Select) shay ka mid ah liiska hoos-u-u-dhaca ee dhinaca bidixda oo guji shaashadda madow si aad ugu darto.
2. Hadda, ka dooro shay kale liiska hoos u-hoosaadka.
3. Riix oo hay dhagsiga bidix ee jiirka oo u jiid shayga ugu horreeya si aad ugu xidho curaarta kiimikada. Waxa kale oo aad dooran kartaa nooca curaarta kiimikada, hal, double, ama saddexjibbaaran.

Waxaa jira badhammo kala duwan oo ku yaal barta aaladda software-ka:

• Qalab sawir^{(Draw tool)} : Waxay kuu ogolaanaysaa inaad sawirto xeryahooda molecular ee kala duwan.
• Qalabka hagaha^{(Navigation tool)} : Isticmaalka, waad dhaqaaqi kartaa, beddeshaa, soo jiidan kartaa oo aad soo jiidan kartaa qaabka molecular.
• Qalabaynta dammaanadda xudunta u ah^{(Bond centric manipulation tool)} : Dooro qalabkan oo guji mid ka mid ah curaarta si aad u aragto xagasha.
• Qalabka wareejinta tooska ah^{(Auto rotation tool)} : Dooro qalabkan oo guji badhanka " Start ". Hadda, taabo oo hay gujinta bidix ee jiirka oo u jiid jiho kasta. Sii daa gujiska bidix, iyo qaabka molecular wuxuu bilaabi doonaa inuu si toos ah u wareego.

Haddii aad rabto in aad si toos ah u cabbirto dhererka curaarta ee xeryahooda, aad “ Extensions > Optimize Geometry ” ama taabo “ Ctrl+Alt+O ." Si aad u xisaabiso tamarta, tag " Extensions > Molecular Mechanics > Calculate Energy ."

Kaydinta Faylka^{(Saving the File)} : Waxaad u kaydin kartaa mashruucaaga qaabab badan, oo ay ku jiraan  PDB, ENT, CHM, ALC, CDXML, CDX, C3D2, C3D1, SD, SDF, DMOL, CHT, GAM . Marka laga reebo tan, ikhtiyaar dhoofinta ayaa sidoo kale diyaar ah, adoo isticmaalaya kaas oo aad ku badbaadin karto mashruucaaga  PDF, SVG, BMP, JPG, PNG , iwm.

2] MoluCAD

MoluCAD  waa freeware qaabayn molecular kale oo bilaash ah oo liiskan ku jira. Sida Avogadro , waxay sidoo kale la socotaa waxyaabo badan oo muuqaal ah. Software-kan, waxaad ku arki kartaa 2D iyo 3D labadaba. Qayb ka mid ah walxaha sida caadiga ah loo isticmaalo ayaa laga heli karaa guddiga bidix ee software-ka. Si aad ugu darto booska ugu muhiimsan, si fudud u riix mid kasta oo ka mid ah walxaha. Haddii curiyaha aad rabto inaad ku darto uusan halkaas ka heli karin, waxaad ka dooran kartaa jadwalka xilliyeedka^{(Periodic Table)} . Si aad u aragto Jadwalka xilliyeedka^{(Periodic Table)} , midig-guji meesha bannaan ee madow oo dhagsii badhanka " Ku dar Atom^{(Add Atom)} ".

Talaabooyinka lagu sawirayo iskudar kiimiko:

1. Guji^(Click) mid ka mid ah walxaha ku yaal guddiga bidix si aad ugu darto.
2. Guji shay^(Click) kale si aad ugu darto, ama waxaad ka dooran kartaa Jadwalka xilliyeedka^{(Periodic Table)} .
3. Si aad isugu xidho curiyayaasha, aad “ Add > Bonds – Connect Atoms ” oo dooro nooca curaarta kiimikada. Hadda ku dhufo atamka hore ka dibna ku dhufo kan labaad.

Marka laga reebo walxaha, waxaad sidoo kale ku dari kartaa isku-dhafka. On guddiga saxda ah, waxaad ka heli doontaa  molecules kala duwan, acids amino, kooxaha functional, atomi lammaane keligiis^{(molecules, amino acids, functional groups, lone pair atoms)} , iwm Dooro qaab-dhismeedka kasta oo jiid oo u daa meesha ugu weyn. Waxaad xisaabin kartaa tamarta molecules adiga oo gujinaya " Energy > Evaluate Energy ."

Isticmaalka liiska " Query ", waxaad xisaabin kartaa  masaafada u dhaxaysa laba atomi, dhererka curaarta, xagasha curaarta, xagasha torsion, center of mass^{(distance between two atoms, bond length, bond angle, torsion angle, the centre of mass)} , iwm. Waxaad ku arki kartaa qaab dhismeedka 3D afar aragtiyo kala duwan,  sare, hore, dhinac, iyo madmadow^{(top, front, side, and oblique)} . Tag " View > Graphics Mode " si aad u aragto qaabka qaabab kala duwan, sida  kubbadda & ul, buuxinta booska, tuubooyinka^{(ball & stick, space fill, pipes)} , iyo in ka badan.

Kaydinta faylka^{(Saving the file)} : Waxaad ku kaydin kartaa mashruuca qaab MCD ah. Haddii aad isticmaasho ikhtiyaarka " Dhoofinta " ee ku jira " ^(Export)Faylka^(File) ", waxaad ku kaydin kartaa mashruucaaga  qaababka JPEG  iyo  Windows BITMAP  .

3] ArgusLab

ArgusLab  waa barnaamij kale oo qaabaynta molecular user-saaxiibtinimo kaas oo la socda sifooyin si fudud loo fahmi karo. Isticmaalka software-kan, waxaad abuuri kartaa qaab-dhismeedka kiimikooyinka kala duwan. Dhinaca bidix ee software-ka, saddex tab ayaa diyaar ah:

• ^(Atoms)Atamka : tabkan waxa uu ka kooban yahay walxo kala duwan oo ka mid ah shaxda xilliyeedka^{(Periodic Table)} . Markaad gujiso atamka kasta, software-ku wuxuu soo bandhigayaa joomatarigiisa. Guji^(Click) badhanka " Miiska xilliyeedka^{(Periodic Table)} " si aad u bilawdo shaxda xilliyeedka^{(Periodic Table)} .
• Gawaarida^(Rings) : Halkan, waxaad ka heli doontaa noocyo kala duwan oo ah qaababka giraanta kiimikada.
• Amino Acids : Shabkani waxa uu tusinayaa noocyada kala duwan ee amino acids. Talaabadaan, " Buuraha Polypeptide^{(Polypeptide Builder)} " sidoo kale waa la heli karaa.

Tillaabooyinka lagu sawirayo isku-dhafka kiimikada:

1. Guji tab “ Atom ” ee dhinaca bidix si aad ugu darto curiye.
2. Dooro^(Select) mid ka mid ah walxaha la heli karo. Haddii curiyaha aad rabtay aanu meesha ku jirin, waxaad isla midda ka dooran kartaa " Shaxda xilliyeedka^{(Periodic Table)} ."
3. Isticmaal^(Use) midig-guji si aad u dhigto curiyaha meesha bannaan ee lagu siiyay.
4. Dooro shay^(Select) kale. Hadda, dooro curiyaha ugu dambeeya adigoo isticmaalaya bidix-guji oo dhig qaybta kale adigoo isticmaalaya midig-guji. Tani waxay ku biiri doontaa labada walxood oo waxay samayn doontaa iskudar.
5. Si aad ugu darto faraantiyo iyo asiidhyada amino ee meesha bannaan, raac talaabooyinka isku midka ah.

4] Ascalaph Designer

Naqshadeeyaha Ascalaph^{(Ascalaph Designer)}  waa mid ka fiican qaabaynta molecular ee bilaashka ah. Qaybta ugu fiican ee software-ku waa inaadan u baahnayn inaad ku rakibto PC-gaaga. Waxay la socotaa fayl la fulin karo. Software-ka waxaa lagu soo dejisan doonaa qaab zip ah. Ka dib markaad soo saarto, waxaad ka heli doontaa faylka la fulin karo ee " bin " galka.

Talaabooyinka lagu sawirayo iskudar kiimiko:

1. Riix " Ctrl+N " si aad u bilowdo mashruuc cusub.
2. Si aad ugu darto curiyayaasha, waa inaad furto Jadwalka xilliyeedka^{(Periodic Table)} . Taas awgeed, u tag " Build > Free Drawing ."
3. Dooro^(Select) mid ka mid ah walxaha oo dhig meel bannaan adiga oo riixaya furayaasha " Ctrl+Shift ".
4. Dhig shay kale addoo isticmaalaya tillaabada kore oo u jiid shayga u dambeeya si aad ugu xidho curaarta kiimikada.

Waxaad ku eegi kartaa xarun kasta oo qaabab kala duwan ah sida  kubbadda iyo ul, xargaha xargaha, CPK^{(ball and stick, wireframe, CPK)} , iwm., adiga oo gujinaya badhamada ku yaal guddiga saxda ah. Markaad ka doorato shay kasta oo ka mid ah Jadwalka Xilliga^{(Periodic Table)} , waxay ku tusinaysaa macluumaad dheeraad ah sida  magaca element, hybridization, covalent, iyo Van Der Waals ciidamada soo jiidashada^{(element name, hybridization, covalent, and Van Der Waals forces of attraction)} . Guji liiska " Falanqaynta^(Analyze) " si aad u sameyso xisaabin kala duwan, oo ay ku jiraan  tamarta, heerkulka, cadaadiska, daqiiqad dipole^{(energy, temperature, pressure, dipole moment)} , iwm.

Kaydinta faylka^{(Saving the file)} : Waxaad ku kaydin kartaa mashruucaaga qaabab u gaar ah, oo ay ku jiraan  mim, hin, xmol ,  mmol, smol,  iwm. Tani waa cilladda freeware-kan.

Waxaan rajeyneynaa inaad u heshay qoraalkan mid faa'iido u leh mashaariicdaada dugsiga iyo kulliyadda.

Best free Molecular Modeling software for Windows 10

In this article, we will cover the best free Molecular Modeling software for Windows 10 PC. Using these freeware, you can create models of various simple to complex chemical compounds. This software collection is helpful for the students of bioinformatics, chemical engineering, etc. You can add different elements from the Periodic Table to form a chemical compound. Moreover, in these software, you can also view a chemical compound in different styles, like wireframe, ball and stick, pipes, ball and cylinder, and more.

Molecular Modeling software for Windows 10

Some of these software also include different chemical groups and structures for your convenience. Simply select them, and your chemical model is ready. Examples of chemical groups include alcohols, benzene, aldehydes, amino acids, etc. Apart from that, you can also do chemical calculations like energy, bond length, etc.

1. Avogadro
2. MoluCAD
3. ArgusLab
4. Ascalaph Designer

Let us take a look at them.

1] Avogadro

 Avogadro is an excellent molecular modeling freeware that comes with plenty of features. Its user-friendly interface makes it easy to understand for the users. On launching the software, you will see a black screen and a panel on the left side. You can access some commonly used elements from the “drop-down menu” on the left panel. If you want to access all the elements, simply click on “other” in the drop-down menu, and the software will launch the Periodic Table. The element which you select from the Periodic Table will be available in the drop-down list.

Steps to draw a chemical compound:

1. Select an element from the drop-down menu on the left panel and click on the black screen to add it.
2. Now, select another element from the drop-down menu.
3. Press and hold the left click of the mouse and drag it to the first element to connect it with a chemical bond. You can also select the type of chemical bond, single, double, or triple.

There are different buttons on the toolbar of the software:

• Draw tool: It lets you draw different molecular compounds.
• Navigation tool: Using it, you can move, rotate, zoom in and zoom out the molecular model.
• Bond centric manipulation tool: Select this tool and click on any of the bonds to view the angle.
• Auto rotation tool: Select this tool and click on the “Start” button. Now, press and hold the left click of the mouse and drag it in any direction. Release the left click, and the molecular model will start rotating automatically.

If you want to resize the bond length of compounds automatically, go to “Extensions > Optimize Geometry” or press “Ctrl+Alt+O.” To calculate the energy, go to “Extensions > Molecular Mechanics > Calculate Energy.”

Saving the File: You can save your project in multiple formats, including PDB, ENT, CHM, ALC, CDXML, CDX, C3D2, C3D1, SD, SDF, DMOL, CHT, GAM. Apart from this, an export option is also available, using which you can save your project in PDF, SVG, BMP, JPG, PNG, etc.

2] MoluCAD

MoluCAD is another free molecular modeling freeware in this list. Like Avogadro, it also comes with a lot of features. In this software, you can view both 2D and 3D views adjacently. Some commonly used elements are available on the left panel of the software. To add it to the main space, simply click on any of the elements. If the element you want to add is not available there, you can select it from the Periodic Table. To view the Periodic Table, right-click on the black space and click on the “Add Atom” button.

Steps to draw a chemical compound:

1. Click on any of the elements on the left panel to add it.
2. Click on another element to add it, or you can select it from the Periodic Table.
3. To connect the elements, go to “Add > Bonds – Connect Atoms” and select the type of chemical bond. Now click on the first atom and then click on the second one.

Apart from elements, you can also add compounds. On the right panel, you will find different molecules, amino acids, functional groups, lone pair atoms, etc. Select any structure and drag and drop it to the main space. You can calculate the energy of the molecules by clicking on “Energy > Evaluate Energy.”

Using the “Query” menu, you can calculate the distance between two atoms, bond length, bond angle, torsion angle, the centre of mass, etc. You can view the 3D structure in four different views, top, front, side, and oblique. Go to “View > Graphics Mode” to view the model in different forms, like ball & stick, space fill, pipes, and more.

Saving the file: You can save the project in MCD format. If you use the “Export” option in the “File” menu, you can save your project in JPEG and Windows BITMAP formats.

3] ArgusLab

ArgusLab is another user-friendly molecular modeling software that comes with easy to understand features. Using this software, you can create the structure of different chemical compounds. On the left panel of the software, three tabs are available:

• Atoms: This tab contains different elements of the Periodic Table. On clicking each atom, the software displays its geometry. Click on the “Periodic Table” button to launch the Periodic Table.
• Rings: Here, you will get different types of chemical ring structures.
• Amino Acids: This tab shows different types of amino acids. In this tab, “Polypeptide Builder” is also available.

Steps to draw chemical compound:

1. Click on the “Atom” tab on the left panel to add an element.
2. Select any of the available elements. If your desired element is not there, you can select the same from the “Periodic Table.”
3. Use right-click to place the element on the space provided.
4. Select another element. Now, select the last element using the left-click and place the other element by using the right-click. This will join the two elements and form a compound.
5. To add rings and amino acids in the space, follow the same steps.

4] Ascalaph Designer

Ascalaph Designer is one more good molecular modeling freeware. The best part of the software is that you need not install it on your PC. It comes with an executable file. The software will be downloaded in zip format. After extracting it, you will find the executable file in the “bin” folder.

Steps to draw a chemical compound:

1. Press “Ctrl+N” to start a new project.
2. To add elements, you have to open the Periodic Table. For this, go to “Build > Free Drawing.”
3. Select any of the elements and place them in the space by pressing the “Ctrl+Shift” keys.
4. Place another element using the above step and drag it to the last element to connect them with a chemical bond.

You can view every compound in different forms like ball and stick, wireframe, CPK, etc., by clicking on the buttons on the right panel. When you select any element from the Periodic Table, it shows you additional information like element name, hybridization, covalent, and Van Der Waals forces of attraction. Click on the “Analyze” menu to perform different calculations, including energy, temperature, pressure, dipole moment, etc.

Saving the file: You can save your project only in its own formats, including mim, hin, xmol, mmol, smol, etc. This is the demerit of this freeware.

We hope you found this post useful for your school and college projects.

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