MacNews Category Review: chemistry software for the Mac, part II
TweetFollow Us on Twitter

MacNews Category Review: chemistry software for the Mac, part II

imageThis MacNews Category Review looks at chemistry software Mac OS X. Products include ADF, Alchemy Symbols, Amino Acid Table Widget, Atomic Mac, AtVol, Beware of Molecules, BNDLst, The CCP4 Suite, ChemDraw, The Chemical Thesaurus, Chemistry 4-D Draw Pro, ChemLabNotebook, Chenomx NMR Suite, Cluster, CN3D, CNS, Columbus, CrystalDiffract, Crystal Maker, CrystMol, Dang, Deep View Swiss-Pdb Viewer, DiscoveryGate, DisSolver, EDEN, Elements, FreeSFP.

ADF

[url=http://www.scm.com/]ADF[/url] (pictured) is a Density Functional Theory (DFT) software package for computational quantum chemistry. It enables first-principles electronic structure calculations and is used by theoretical and computational chemists worldwide, both in industry and in academia. The ADF software consists of three main modules: the molecular program ADF, the periodic structure program BAND, and a graphical user interface for ADF. ADF and BAND are popular for studying transition metal and heavy-element compounds, as well as for molecular property predictions.

Alchemy Symbols

[url=http://www.deniart.com/]The Alchemy Symbols Series[/url] contains over 130 unique characters based on the cryptic symbols used by Alchemists in the middle-ages. Referred to as steganographic and spagyric signs, the series includes symbols representing metals, processes, instruments, weights, materials and spirits. The typefaces ship with both TrueType & Type 1 font formats.

Amino Acid Table Widget

[url=http://www.aborygen.com/]Aminio Acid Table Widget[/url] is a widget that displays basic information on amino acids.

Atomic Mac

[url=http://www.blackcatsystems.com/]The Atomic Mac[/url] is an electronic version of the periodic table of elements, with detailed physical and nuclear information included.

AtVol

[url=http://kinemage.biochem.duke.edu/]AtVol[/url] is an Unix-based utility that performs atomic volume calculations by separating each atom from neighboring atoms where their van der Waals spheres join and performs Monte Carlo integration to estimate the volume.

Beware of Molecules

[url=http://home.no/totlandsw/]Beware of Molecules[/url] is a small utility for calculating molecular weights. It also has a built in periodic table. It comes loaded with over a hundred compounds, and more can be added.

BNdLst

[url=http://kinemage.biochem.duke.edu/]BndLst[/url] is an Unix-based utility that reads a Protein DataBank (PDB) molecular structure file and for each atom prints a list of covalent and H-bonded neighboring atoms. It can be used to build scripts for processing atomic structures.

The CCP4 Suite

[url=http://www.ccp4.ac.uk/main.html#ccp4d]The CCP4 Suite[/url], often referred to as "CCP4," is a large set of stand-alone programs designed primarily for macromolecular X-ray crystallography. There are many programs in the suite that are of interest to anyone dealing with structures of macromolecules.

ChemDraw

[url=http://www.cambridgesoft.com/]ChemDraw[/url] features stereochemistry, atom numbering, structure and style templates, a variety of bonds and arrows, full color drawing, and more.

The Chemical Thesaurus

[url=http://www.meta-synthesis.com/]The Chemical Thesaurus[/url] is free reaction chemistry software for personal use.

Chemistry 4-D Draw Pro

[url=http://www.cheminnovation.com/]Chemistry 4-D Draw[/url] combines three components in a package: a drawing program, NamExpert, and Nomenclator. The program allows you to obtain high-quality structures by entering molecular names. It also assigns systematic names to structures according to IUPAC rules. The program includes a full set of tools for drawing and text editing.

ChemLabNotebook

[url=http://www.macinchem.fsnet.co.uk/]ChemLabNotebook[/url] is an electronic laboratory notebook for chemists. The notebook consists of two databases: the notebook itself and a built-in reagents database. The reagents database contains the structures, name, MWt, density and safety information on over 13,000 compounds that can be used as reagents. Entering the name of a reagent into the notebook causes the rest of the information to be "looked up" from the reagents database. The notebook also provides links to Chemdraw for calculation of MWt, formula etc. Users can add 10 records you will then need a password to add further experiments.

Chenomx NMR Suite

[url=http://www.shpvt.com/]Chenomx NMR Suite[/url] is an integrated set of tools for identifying and quantifying metabolites in NMR spectra. By combining chemistry with advanced algorithms, Chenomx NMR Suite 4.5 offers a metabolic profiling platform.

Cluster

[url=http://kinemage.biochem.duke.edu/]Cluster[/url] is an Unix C++ utility that builds collections of interacting items from files containing interacting pairs or larger fragments.

CN3D

[url=http://www.ncbi.nlm.nih.gov/Structure/CN3D/cn3d.shtml]CN3D[/url] is a helper application for your web browser that allows you to view 3-D structures from NCBI's Entrez retrieval service.

CNS

[url=http://cns.csb.yale.edu/v1.1/]Crystallography & NMR System (CNS)[/url] has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. The architecture of CNS is flexible, allowing for extension to other structure determination methods, such as electron microscopy and solid state NMR spectroscopy.

Columbus

[url=http://homepage.univie.ac.at/hans.lischka/]Columbus[/url] s a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.

CrystalDiffract

[url=http://www.crystalmaker.com/]CrystalDiffract[/url] is a program for working with x-ray ad neutron powder diffraction crystals. It can simulate and visualize diffraction patterns from any CrystalMaker binary file. You can manipulate patterns in real time, with control over all aspects of the diffraction experiment. CrystalDiffract also offers the ability to edit site occupancies and lattice parameters. It lets you display multiple diffraction patterns (simulated and real) in the same window. Plus, you can simulate multi-phase mixtures (with variable phase proportions), plus energy-dispersive and time-of-flight diffraction.

Crystal Maker

[url=http://www.crystalmaker.com/]CrystalMaker[/url] is a program for building, displaying and manipulating all kinds of crystal and molecular structures with real-time photorealistic graphics and "out-of-the-screen" 3D display. It sports input/output capabilities, with support for major structural database formats, export of ultra-high resolution graphics, QuickTime movies and QTVR objects.

CrystMol

[url=http://www.crystmol.com/]CrystMol[/url] is a program that supports: the display, analysis, and manipulation of chemical structures represented as atoms and bonds in three-dimensions; the study of isolated molecules or crystal structures; analysis of all size structures from the smallest molecule to large macromolecules; the building of molecular models interactively in three dimensions; molecular mechanics calculations; the creation of QuickTime movie clips of structures; and more. It's designed for a wide variety of users, from the secondary school student learning about molecules for the first time, to the research scientist analyzing new molecular structures.

Dang

[url=http://kinemage.biochem.duke.edu/]Dang[/url] is a 3D graphics program which produces a table of geometric measurements from a Protein DataBank (PDB) molecular structure file.

Deep View Swiss-Pdb Viewer

[url=http://us.expasy.org/]Deep View Swiss-Pdb Viewer[/url] is a stand-alone application that lets you analyze several proteins simultaneously. It integrates with the Swiss-Model homology modeling serve and reads electron density maps.

DiscoveryGate

[url=http://www.mdl.com/]DiscoveryGate[/url] is a web-based discovery environment that integrates, indexes, and links scientific information to give you access to compounds and related data, reactions, original journal articles and patents, and authoritative reference works on synthetic methodologies.

DisSolver

[url=http://hoylab.cornell.edu/wytt/dissolver.html]DisSolver[/url] is an app for managing databases of chemicals and formulae. It's designed to automate exacting but tedious calculations.

EDEN

[url=http://www.mssm.edu/students/jovinl02/research/eden_osx.html]EDEN[/url] is an implementation of the holographic method to recover the electron density distribution of molecules within a crystal.

Elements

[url=http://digitalscience.free.fr/]Elements[/url] is a searchable periodic table of elements. Passing your mouse over an element give you access to general information. Clicking an element gives you full information, such as atomic structure, physical properties, electron configuration with graphical diagram and isotopes.

FreeSFP

[url=http://www.svi.nl/]FreeSFP[/url] is a free volume renderer that enables you to explore 3D digital images from a selectable viewpoint. It's developed by the makers of the Huygens deconvolution software (also available for Mac OS X). It's built for single or multi-channel images from microscopes or MRI. The computational work is done by the Simulated Fluorescence Process (SFP) algorithm that was developed and published by Dr. Hans van der Voort, founder and research & development director of SVI. FreeSFP takes the volume image as a distribution of fluorescent material, simulating what happens if the material is excited and how the subsequently emitted light travels to the observer.

Next week: part II

 

Community Search:
MacTech Search:

Software Updates via MacUpdate

Dropbox 193.4.5594 - Cloud backup and sy...
Dropbox is a file hosting service that provides cloud storage, file synchronization, personal cloud, and client software. It is a modern workspace that allows you to get to all of your files, manage... Read more
Google Chrome 122.0.6261.57 - Modern and...
Google Chrome is a Web browser by Google, created to be a modern platform for Web pages and applications. It utilizes very fast loading of Web pages and has a V8 engine, which is a custom built... Read more
Skype 8.113.0.210 - Voice-over-internet...
Skype is a telecommunications app that provides HD video calls, instant messaging, calling to any phone number or landline, and Skype for Business for productive cooperation on the projects. This... Read more
Tor Browser 13.0.10 - Anonymize Web brow...
Using Tor Browser you can protect yourself against tracking, surveillance, and censorship. Tor was originally designed, implemented, and deployed as a third-generation onion-routing project of the U.... Read more
Deeper 3.0.4 - Enable hidden features in...
Deeper is a personalization utility for macOS which allows you to enable and disable the hidden functions of the Finder, Dock, QuickTime, Safari, iTunes, login window, Spotlight, and many of Apple's... Read more
OnyX 4.5.5 - Maintenance and optimizatio...
OnyX is a multifunction utility that you can use to verify the startup disk and the structure of its system files, to run miscellaneous maintenance and cleaning tasks, to configure parameters in the... Read more

Latest Forum Discussions

See All

Zenless Zone Zero opens entries for its...
miHoYo, aka HoYoverse, has become such a big name in mobile gaming that it's hard to believe that arguably their flagship title, Genshin Impact, is only three and a half years old. Now, they continue the road to the next title in their world, with... | Read more »
Live, Playdate, Live! – The TouchArcade...
In this week’s episode of The TouchArcade Show we kick things off by talking about all the games I splurged on during the recent Playdate Catalog one-year anniversary sale, including the new Lucas Pope jam Mars After Midnight. We haven’t played any... | Read more »
TouchArcade Game of the Week: ‘Vroomies’
So here’s a thing: Vroomies from developer Alex Taber aka Unordered Games is the Game of the Week! Except… Vroomies came out an entire month ago. It wasn’t on my radar until this week, which is why I included it in our weekly new games round-up, but... | Read more »
SwitchArcade Round-Up: ‘MLB The Show 24’...
Hello gentle readers, and welcome to the SwitchArcade Round-Up for March 15th, 2024. We’re closing out the week with a bunch of new games, with Sony’s baseball franchise MLB The Show up to bat yet again. There are several other interesting games to... | Read more »
Steam Deck Weekly: WWE 2K24 and Summerho...
Welcome to this week’s edition of the Steam Deck Weekly. The busy season has begun with games we’ve been looking forward to playing including Dragon’s Dogma 2, Horizon Forbidden West Complete Edition, and also console exclusives like Rise of the... | Read more »
Steam Spring Sale 2024 – The 10 Best Ste...
The Steam Spring Sale 2024 began last night, and while it isn’t as big of a deal as say the Steam Winter Sale, you may as well take advantage of it to save money on some games you were planning to buy. I obviously recommend checking out your own... | Read more »
New ‘SaGa Emerald Beyond’ Gameplay Showc...
Last month, Square Enix posted a Let’s Play video featuring SaGa Localization Director Neil Broadley who showcased the worlds, companions, and more from the upcoming and highly-anticipated RPG SaGa Emerald Beyond. | Read more »
Choose Your Side in the Latest ‘Marvel S...
Last month, Marvel Snap (Free) held its very first “imbalance" event in honor of Valentine’s Day. For a limited time, certain well-known couples were given special boosts when conditions were right. It must have gone over well, because we’ve got a... | Read more »
Warframe welcomes the arrival of a new s...
As a Warframe player one of the best things about it launching on iOS, despite it being arguably the best way to play the game if you have a controller, is that I can now be paid to talk about it. To whit, we are gearing up to receive the first... | Read more »
Apple Arcade Weekly Round-Up: Updates an...
Following the new releases earlier in the month and April 2024’s games being revealed by Apple, this week has seen some notable game updates and events go live for Apple Arcade. What The Golf? has an April Fool’s Day celebration event going live “... | Read more »

Price Scanner via MacPrices.net

Apple Education is offering $100 discounts on...
If you’re a student, teacher, or staff member at any educational institution, you can use your .edu email address when ordering at Apple Education to take $100 off the price of a new M3 MacBook Air.... Read more
Apple Watch Ultra 2 with Blood Oxygen feature...
Best Buy is offering Apple Watch Ultra 2 models for $50 off MSRP on their online store this week. Sale prices available for online orders only, in-store prices may vary. Order online, and choose... Read more
New promo at Sams Club: Apple HomePods for $2...
Sams Club has Apple HomePods on sale for $259 through March 31, 2024. Their price is $40 off Apple’s MSRP, and both Space Gray and White colors are available. Sale price is for online orders only, in... Read more
Get Apple’s 2nd generation Apple Pencil for $...
Apple’s Pencil (2nd generation) works with the 12″ iPad Pro (3rd, 4th, 5th, and 6th generation), 11″ iPad Pro (1st, 2nd, 3rd, and 4th generation), iPad Air (4th and 5th generation), and iPad mini (... Read more
10th generation Apple iPads on sale for $100...
Best Buy has Apple’s 10th-generation WiFi iPads back on sale for $100 off MSRP on their online store, starting at only $349. With the discount, Best Buy’s prices are the lowest currently available... Read more
iPad Airs on sale again starting at $449 on B...
Best Buy has 10.9″ M1 WiFi iPad Airs on record-low sale prices again for $150 off Apple’s MSRP, starting at $449. Sale prices for online orders only, in-store price may vary. Order online, and choose... Read more
Best Buy is blowing out clearance 13-inch M1...
Best Buy is blowing out clearance Apple 13″ M1 MacBook Airs this weekend for only $649.99, or $350 off Apple’s original MSRP. Sale prices for online orders only, in-store prices may vary. Order... Read more
Low price alert! You can now get a 13-inch M1...
Walmart has, for the first time, begun offering new Apple MacBooks for sale on their online store, albeit clearance previous-generation models. They now have the 13″ M1 MacBook Air (8GB RAM, 256GB... Read more
Best Apple MacBook deal this weekend: Get the...
Apple has 13″ M2 MacBook Airs available for only $849 today in their Certified Refurbished store. These are the cheapest M2-powered MacBooks for sale at Apple. Apple’s one-year warranty is included,... Read more
New 15-inch M3 MacBook Air (Midnight) on sale...
Amazon has the new 15″ M3 MacBook Air (8GB RAM/256GB SSD/Midnight) in stock and on sale today for $1249.99 including free shipping. Their price is $50 off MSRP, and it’s the lowest price currently... Read more

Jobs Board

Early Preschool Teacher - Glenda Drive/ *Appl...
Early Preschool Teacher - Glenda Drive/ Apple ValleyTeacher Share by Email Share on LinkedIn Share on Twitter Read more
Senior Software Engineer - *Apple* Fundamen...
…center of Microsoft's efforts to empower our users to do more. The Apple Fundamentals team focused on defining and improving the end-to-end developer experience in Read more
Relationship Banker *Apple* Valley Main - W...
…Alcohol Policy to learn more. **Company:** WELLS FARGO BANK **Req Number:** R-350696 **Updated:** Mon Mar 11 00:00:00 UTC 2024 **Location:** APPLE VALLEY,California Read more
Medical Assistant - Surgical Oncology- *Apple...
Medical Assistant - Surgical Oncology- Apple Hill WellSpan Medical Group, York, PA | Nursing | Nursing Support | FTE: 1 | Regular | Tracking Code: 200555 Apply Now Read more
Early Preschool Teacher - Glenda Drive/ *Appl...
Early Preschool Teacher - Glenda Drive/ Apple ValleyTeacher Share by Email Share on LinkedIn Share on Twitter Read more
All contents are Copyright 1984-2011 by Xplain Corporation. All rights reserved. Theme designed by Icreon.