3.4 / July 15, 2016
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Description

A simplified version of the original Karplus equation is used tovery quickly calculate the dihedral/torsion angle (in degrees) froma proton/1H NMR spectrum 3J (vicinal H-C-C-H) coupling constant(Hz) and vice-versa. The calculation is based on publishedmaterial; see the info (i) dialogue for details of the equationsand references. The calculations work best for rigid bicyclicsystems, getting as close as one degree or better compared to theoriginal H-C-C-H Karplus equation. The user can choose between alikely angle range between 0-90 degrees or 90-180 degrees for useas input or output. As an alternative to using two equations, and avariation of the Karplus equation, the Bothner-By equation is usedto calculate 3J H-C-C-H dihedral angles. Finally, the user canenter their own empirically-derived parameters (especially relatingto electronegativities and other data) and coupling constant orangle for use in modifications of the Karplus equation tofrequently determine coupling constants and extended to includingatoms other than hydrogen (C-13, N-15 etc.). This can be used foramino acid or protein analysis calculations. It will also allow youto negate these input values and save the input angle, constants(coefficients) A, B and C, output J and name (optional) to a file(dihedral.txt), with a notification, in your default Internalstorage (sdcard) Dihedrals folder, which you can transfer (copy& paste) to external media with a program like File Commander.There is the option to round up the calculated coupling constantfrom that calculation.Be aware that for a quartet splittingpattern, as an example (AX3 pattern, e.g. vicinal methyl protons)the average J is about 7 Hz and the calculation does not give theirindividual dihedral angles as they exist in different conformationswith respect to the proton(s) they are coupled to. Graph support(G) has been added to version 2, so that an attractive line graph(0-180 degrees) is produced on-screen for a modified Karplusequation using your determined constants A, B and C and isscrollable to see the complete range. The resolution can also beincreased by using more points on the graph by a factor of five.Your device or 3rd party Apps can be used for screenshot capture tosave the graph to your device.Support for use of theHaasnoot-Altona equation has been added to version 3 to investigatethe effects of electronegative substituents. This is intended formore advanced users, familiar with these equations and parameterschoosing a likely dihedral angle to calculate the 3J couplingconstant and the data can be saved.This App requires no networkconnection to do the calculations; adjusting the font size can beachieved from your device settings and the App (to do thecalculations) is scrollable. Clicking on Dihedral angle or Couplingconstant gives the result above it. Home (the centre button at thebottom of the screen) exits the application and Back (the leftbutton) gives previous results. Data inputted out-of-range respondswith NaN. Better support for user error has been added and a morerealistic output to 4 d.p. in most calculations on the main screenactivity.Network access only required for live Ads.Feedbackencouraged for future updates!

App Information Dihedral Angle

  • App Name
    Dihedral Angle
  • Package Name
    com.miller.dihedrals
  • Updated
    July 15, 2016
  • File Size
    2.3M
  • Requires Android
    Android 3.0 and up
  • Version
    3.4
  • Developer
    Dr Jonathan Miller
  • Installs
    100+
  • Price
    Free
  • Category
    Education
  • Developer
    Little Mead, The Avenue, Mayfield, East Sussex TN20 6AY, U.K.
  • Google Play Link

Dr Jonathan Miller Show More...

Dihedral Angle 3.4 APK
A simplified version of the original Karplus equation is used tovery quickly calculate the dihedral/torsion angle (in degrees) froma proton/1H NMR spectrum 3J (vicinal H-C-C-H) coupling constant(Hz) and vice-versa. The calculation is based on publishedmaterial; see the info (i) dialogue for details of the equationsand references. The calculations work best for rigid bicyclicsystems, getting as close as one degree or better compared to theoriginal H-C-C-H Karplus equation. The user can choose between alikely angle range between 0-90 degrees or 90-180 degrees for useas input or output. As an alternative to using two equations, and avariation of the Karplus equation, the Bothner-By equation is usedto calculate 3J H-C-C-H dihedral angles. Finally, the user canenter their own empirically-derived parameters (especially relatingto electronegativities and other data) and coupling constant orangle for use in modifications of the Karplus equation tofrequently determine coupling constants and extended to includingatoms other than hydrogen (C-13, N-15 etc.). This can be used foramino acid or protein analysis calculations. It will also allow youto negate these input values and save the input angle, constants(coefficients) A, B and C, output J and name (optional) to a file(dihedral.txt), with a notification, in your default Internalstorage (sdcard) Dihedrals folder, which you can transfer (copy& paste) to external media with a program like File Commander.There is the option to round up the calculated coupling constantfrom that calculation.Be aware that for a quartet splittingpattern, as an example (AX3 pattern, e.g. vicinal methyl protons)the average J is about 7 Hz and the calculation does not give theirindividual dihedral angles as they exist in different conformationswith respect to the proton(s) they are coupled to. Graph support(G) has been added to version 2, so that an attractive line graph(0-180 degrees) is produced on-screen for a modified Karplusequation using your determined constants A, B and C and isscrollable to see the complete range. The resolution can also beincreased by using more points on the graph by a factor of five.Your device or 3rd party Apps can be used for screenshot capture tosave the graph to your device.Support for use of theHaasnoot-Altona equation has been added to version 3 to investigatethe effects of electronegative substituents. This is intended formore advanced users, familiar with these equations and parameterschoosing a likely dihedral angle to calculate the 3J couplingconstant and the data can be saved.This App requires no networkconnection to do the calculations; adjusting the font size can beachieved from your device settings and the App (to do thecalculations) is scrollable. Clicking on Dihedral angle or Couplingconstant gives the result above it. Home (the centre button at thebottom of the screen) exits the application and Back (the leftbutton) gives previous results. Data inputted out-of-range respondswith NaN. Better support for user error has been added and a morerealistic output to 4 d.p. in most calculations on the main screenactivity.Network access only required for live Ads.Feedbackencouraged for future updates!
Chemistry Quiz 3.07 APK
This app, with 200 questions, is aimed at A Level or equivalentadvanced high-school/college students of chemistry (science)subjects and could be used as a revision aid. The tests are loadedby clicking on the name on the Mobile device, i.e. PHYSICAL,ORGANIC and INORGANIC and PRACTICALS as well as A2 material (i.e.physical, organic and inorganic) for more advanced A Level studentsor some foundation year students. Pre-A Level students couldattempt some of the more general questions, but many topics willnot have been covered! If the Wear device is connected (byBluetooth) to your Mobile, after launching the app on Mobile andchoosing your quiz, you will see a notification on Wear. Open thenotification on Wear and you are presented with the first question.Sliding your finger to the left gives the first out of four similarviews in which to choose (press the Wear screen firmly or doubletap); only one correct answer is required. Sliding to the rightgives the option to ignore the question and go to the next. Afterselecting your answer, if the connection between Mobile and Wear isset up properly, you will see the answer status on the Mobiledevice. The question is always seen on the Mobile device but notthe answer. Green indicates a correct answer, red for incorrect andyellow for ignored. Clicking the New Quiz at the bottom of Mobilegives you the ability to start a new quiz of your choice with theusual notifications. When the quiz ends (or user terminates theapp) the score is viewed on Wear. The ability to launch the quizzesdirectly from Wear has been added. The app must have alreadystarted on Mobile and be on the main screen and within Bluetoothrange. In the event that a connection is lost between Wear andMobile, simply relaunch the app again on Mobile once reconnected.Make sure Mobile doesn't Sleep. You can create your own questionsand answers on-the-fly on Mobile to test your friends on Wear (withindividual quiz status notification), which you can reset with theReset button on Mobile. If you wish to terminate the application onMobile, tap the 'back' button.Please be aware that not alltopics/theories on every syllabus are covered and selected examplestaken from a broad selection as possible from different categoriesfor such a small screen size. A scientific calculator and standardperiodic table are also required.A REFERENCE GUIDE has been addedin the menu bar. It covers many of the topics included in thequizzes and included calculators and aides for some of thescientific theories. You can save output to your device in oneexample as it is commonly required in practicals.You should be ableto install the app without Wear, but of limited use. AndroidLollipop represents the best viewing of recent changes to theformulae.A small font size is recommended for Wear.*Topics coveredthat you need to know:GENERAL/PHYSICAL CHEMISTRY: relative atomicmasses, mol/molarity, electronic structure of the atom, bonding,VSEPR, solution chemistry, titrations, weak/strong acids andalkalis, ideal gases, chemical thermodynamics, chemical equilibria,electrochemistry, reaction kinetics including catalysis.ORGANICCHEMISTRY: stereoisomerism, hybridisation, trends, alkanes,alkenes, alcohols, carbonyl compounds, acids and their derivatives,halogenalkanes (haloalkanes), organonitrogen compounds includingamino acids and proteins. Arene chemistry and electrophilicsubstitution as well as the special chemistry of phenol. Mechanismsare included in the reference guides. Arenes, polymers and aminederivatives are usually taught in the second year.INORGANICCHEMISTRY: periodicity, Groups 1 and 2, aluminium, nitrogen,sulphur and Group 17 (halogens). Transition metals and theircoloured compounds, co-ordination compounds.Also chemical analysisand spectroscopy.*Network access only required for liveAds.Feedback encouraged for future updates.
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