An Introduction to QSP Life

Understanding Our Software

The software you are about to use, QSP Life, represents a novel approach to carrying out calculations relevant to pharmaceutical discovery that integrates quantum mechanics (QM) to a degree never before possible. This software provides simple access to state-of-the-art QM tools that have been carefully optimized for use on expansive cloud resources, and makes it possible to move beyond the limitations of traditional tools that use classical force fields.

The QSP Life platform provides access to QSimulate’s QUELO, a state-of-the-art platform that makes possible–for the first time–Free Energy Perturbation (FEP) calculations using a QM representation of the ligand and surrounding binding site. If desired, QUELO can also be used to run FEP calculations with only a traditional classical force field, taking advantage of cloud resources so that anyone can run these calculations without investing in local computer resources.

Calculations are set up via an easy-to-use portal. The calculations are performed on the backend using the resources of a Cloud provider, which grants high throughput capabilities to anyone, no matter what your local computing situation might be. QSP Life is implemented using the Software as a Service (SaaS) paradigm. In this paradigm, you interact with the program through a standard browser, such as Google Chrome, and all calculations are carried out externally. This paradigm has become increasingly popular over the past years for several reasons, including:

  • There is no need to install software locally.

  • The software is always up-to-date.

  • You can take advantage of massive compute resources available through the Cloud without the need to build out specialized hardware locally.

  • The tools can be run on any platform that supports a standard browser, including any laptop, a tablet, or even a phone.

  • You do not need to be physically at work to run the software, you only need a web browser and an Internet connection.

  • If you log off, or if your local computer crashes, is lost, or is taken down, your data and jobs are not affected.

Carrying out calculations with QSP Life is straightforward:

  • Open a standard browser.

  • Navigate to the unique URL that has been created for your organization:

    • https://(YOUR_ORGANIZATION).qsimulate.com

    • Replace (YOUR_ORGANIZATION) with the shorthand name QSimulate has provided to you.

  • Enter your login credentials (provided once you purchase the software).

  • Upload your data, choose what you would like to calculate, and run.

  • Once finished, the results from a run can be downloaded via the platform.

Logging In to QSP Life

QSP Life is run through a standard internet browser. This platform has been developed and tested using the Google Chrome browser, and that is the browser we recommend. However, you should be able to run from any modern browser (Chrome/Edge/Firefox/Safari/etc.). If you encounter any unexpected display issues using a non-Chrome browser, it is recommended you try using Chrome to check if this resolves the issue.

You may run your browser on any hardware that supports a browser. This includes laptops, tablets, and even phones (although the limited size of a phone screen will render the experience less than ideal). Because all calculations are run on the cloud, the CPU and memory requirements for your local hardware are nominal. If your hardware is typically capable of running a browser without issue, it will work with our software.

To access the platform, visit a URL like:

https://(YOUR_ORGANIZATION).qsimulate.com,

where (YOUR_ORGANIZATION) is replaced with the shorthand name that QSimulate will have provided to you.

Account Creation & Logging In

When you visit the landing page described above, you will be presented with a dialog for logging in:

../_images/FEP_LoggingIn_Main.jpg

If this is your first usage of the platform, click on Sign up to create your account. You will be prompted to enter your information (full name, e-mail, password) as well as a token:

../_images/FEP_LoggingIn_CreateAccount.jpg

The token is a unique key code that has been provided to the primary contact individual at your organization. Only the person(s) with the token can create new accounts. Either the contact person will share the token with you, or else that person will create an account for you.

Note: the token will only allow the use of e-mail addresses from the associated institution. For example, if the token was provided to the institution whose domain is “AAA.com”, then accounts can only be set up that correspond to e-mail addresses of the form name@AAA.com. This token is only required the first time a new account (for a new e-mail) is created.

Tokens are only provided after an agreement is in place between your institution and QSimulate.

Once your account has been created, you can log in using the credentials you specified for the account when you created it: e-mail and password.

Forgotten Password

If you have forgotten your password, you can recover it by clicking on “I forgot my password,” which will ask for your name and the e-mail address you specified when you set up the account. Your recovery credentials will be sent to that e-mail.

Troubleshooting

If, after reading this section, you continue to encounter problems creating your account or logging in, you can contact us at the QSimulate support portal:

https://qsimulate-ticket.atlassian.net/servicedesk/customer/portals