QSite

General Information

Technologies must be operated and maintained in accordance with Federal and Department security and privacy policies and guidelines. More information on the proper use of the TRM can be found on the TRM Proper Use Tab/Section.

Website:	Go to site
Description:	QSite is a component of Schrodinger`s Biologics Suite. QSite is a mixed mode Quantum Mechanics/Molecular Mechanics (QM/MM) program used to study geometries and energies of structures not parameterized for use with MM, such as those that contain metals or represent transition states. QSite works in tandem with Jaguar, another Biologics component, to perform QM/MM calculations. QSite does not utilize a database but requires the BioLuminate interface to run. The software stores data in the form of files, locally, on the user`s hard drive. If the underlying storage devices are encrypted, then by proxy all file data will be encrypted at the hardware level. No additional encryption is a part of any of Schrodinger`s file formats.
Technology/Standard Usage Requirements:	Users must ensure their use of this technology/standard is consistent with VA policies and standards, including, but not limited to, VA Handbooks 6102 and 6500; VA Directives 6004, 6513, and 6517; and National Institute of Standards and Technology (NIST) standards, including Federal Information Processing Standards (FIPS). Users must ensure sensitive data is properly protected in compliance with all VA regulations. Prior to use of this technology, users should check with their supervisor, Information Security Officer (ISO), Facility Chief Information Officer (CIO), or local Office of Information and Technology (OI&T) representative to ensure that all actions are consistent with current VA policies and procedures prior to implementation.
Section 508 Information:	This technology has been assessed by the Section 508 Office and found non-conformant. The Implementer of this technology has the responsibility to ensure the version deployed is 508-compliant. Section 508 compliance may be reviewed by the Section 508 Office and appropriate remedial action required if necessary. For additional information or assistance regarding Section 508, please contact the Section 508 Office at Section508@va.gov. Please see reference tab for more information concerning product versions.
Decision:	View Decisions

Decision Source:	TRM Mgmt Group
Decision Process:	One-VA TRM v22.12
Decision Date:	12/06/2022 at 02:46:56 UTC
Introduced By:	TRM Request
Vendor Name:	Schrodinger, LLC

Vendor Release Information

The Vendor Release table provides the known releases for the TRM Technology, obtained from the vendor (or from the release source).

Version	Release Date	Vendor End of Life Date	Vendor Desupport Date
2017-x	02/16/2017
2018-x	02/19/2018
2019-x	02/13/2019
2020-x	02/16/2020
2021-x
2022-x

Current Decision Matrix (12/02/2022)

Users must ensure their use of this technology/standard is consistent with VA policies and standards, including, but not limited to, VA Handbooks 6102 and 6500; VA Directives 6004, 6513, and 6517; and National Institute of Standards and Technology (NIST) standards, including Federal Information Processing Standards (FIPS). Users must ensure sensitive data is properly protected in compliance with all VA regulations. Prior to use of this technology, users should check with their supervisor, Information Security Officer (ISO), Facility Chief Information Officer (CIO), or local Office of Information and Technology (OI&T) representative to ensure that all actions are consistent with current VA policies and procedures prior to implementation.

The VA Decision Matrix displays the current and future VA IT position regarding different releases of a TRM entry. These decisions are based upon the best information available as of the most current date. The consumer of this information has the responsibility to consult the organizations responsible for the desktop, testing, and/or production environments to ensure that the target version of the technology will be supported. Any major.minor version that is not listed in the VA Decision Matrix is considered unapproved for use.

Legend:

White	Approved: The technology/standard has been approved for use.
Yellow	Approved w/Constraints: The technology/standard can be used within the specified constraints located below the decision matrix in the footnote[1] and on the General tab.
Gray	Unapproved: This technology or standard can be used only if a POA&M review is conducted and signed by the Authorizing Official Designated Representative (AODR) as designated by the Authorizing Official (AO) or designee and based upon a recommendation from the POA&M Compliance Enforcement, has been granted to the project team or organization that wishes to use the technology.
Orange	Divest: VA has decided to divest itself on the use of the technology/standard. As a result, all projects currently utilizing the technology/standard must plan to eliminate their use of the technology/standard. Additional information on when the entry is projected to become unapproved may be found on the Decision tab for the specific entry.
Black	Prohibited: The technology/standard is not (currently) permitted to be used under any circumstances.
Blue	Planning/Evaluation Constraint:The period of time this technology is currently being evaluated, reviewed, and tested in controlled environments. Use of this technology is strictly controlled and not available for use within the general population. If a customer would like to use this technology, please work with your local or Regional OI&T office and contact the appropriate evaluation office displayed in the notes below the decision matrix. The Local or Regional OI&T office should submit an inquiry to the TRM if they require further assistance or if the evaluating office is not listed in the notes below.

Release/Version Information:

VA decisions for specific versions may include a ‘.x’ wildcard, which denotes a decision that pertains to a range of multiple versions.

For example, a technology approved with a decision for 7.x would cover any version of 7.(Anything) - 7.(Anything). However, a 7.4.x decision would cover any version of 7.4.(Anything), but would not cover any version of 7.5.x or 7.6.x on the TRM.

VA decisions for specific versions may include ‘+’ symbols; which denotes that the decision for the version specified also includes versions greater than what is specified but is not to exceed or affect previous decimal places.

For example, a technology approved with a decision for 12.6.4+ would cover any version that is greater than 12.6.4, but would not exceed the .6 decimal ie: 12.6.401 is ok, 12.6.5 is ok, 12.6.9 is ok, however 12.7.0 or 13.0 is not.

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Release

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Q1

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2017-x

Unapproved

2018-x

Unapproved

2019-x

Unapproved

2020-x

Unapproved

2021-x

Unapproved

2022-x

Unapproved

Decision Constraints


[1]	If free trialware is utilized, the software must be purchased or removed at the end of the trial period.

[2]	Veterans Affairs (VA) users must ensure VA sensitive data is properly protected in compliance with all VA regulations. All instances of deployment using this technology should be reviewed by the local ISO (Information Security Officer) to ensure compliance with VA Handbook 6500.

[3]	Technology must remain patched and operated in accordance with Federal and Department security policies and guidelines in order to mitigate known and future security vulnerabilities.

[4]	Veterans Affairs (VA) users must ensure VA sensitive data is properly protected in compliance with all VA regulations. All instances of deployment using this technology should be reviewed by the local ISO (Information Security Officer) to ensure compliance with VA Handbook 6500.

[5]	Veterans Affairs (VA) users must ensure VA sensitive data is properly protected in compliance with all VA regulations. All instances of deployment using this technology should be reviewed by the local ISO (Information Security Officer) to ensure compliance with VA Handbook 6500.

Note:

At the time of writing, version 2022-4 is the most current version, released 11/10/2022.

References

The following reference(s) are associated with this entry:
Type	Name	Source	Description
Vendor Provided*	Announcing Schrödinger Software Release 2022-4		This website links to the article that explains the most current versioning for this technology.
*NOTE: Vendor provided information is subject to the accuracy of the manufacturer.

Technology Components

Note: This list may not be complete. No component, listed or unlisted, may be used outside of the technology in which it is released. The usage decision for a component is found in the Decision and Decision Constraints.
Name	Description
No components have been identified for this entry.

VA Categories View the VA Categorization Framework

Domain Area	Category	Customer Guidance	Category Locked By ELT Date
Information Management Technologies Business Intelligence and Data Warehouse Platforms	Data Analytics (Statistical Analysis, Prediction, and Modeling)

Operating Systems Supported by the Technology

CentOS Linux - Unapproved
macOS - Approved w/Constraints
Red Hat Enterprise Linux (RHEL) - Approved w/Constraints
Windows Client - Approved w/Constraints

Technologies/Standards Relationships

Runtime Dependencies:

BioLuminate

Comparable Technologies:

No comparable entries have been identified.

Companion Technologies/Supported Standards:

Comma-Separated Values (CSV) Format

General Analysis

Adoption Benefits

This is a well-documented technology.
At the time of writing, no National Institute of Standards and Technology (NIST) vulnerabilities had been reported and no VA Cyber Security Operations Center (CSOC) bulletins had been issued for the latest versions of this technology.
This technology has a Quantum Mechanics/Molecular Mechanics (QM/MM) interface that specifically addresses protein systems and interactions between QM and MM regions. This technology also models crucial solvation effects.
This technology offers different levels of theory to evaluate the QM region: Hartree Fock, Density Functional Theory (DFT), and local Moller-Plesset Perturbation Theory (MP2). This allows the user to choose the best balance between computational cost and accuracy.

Adoption Risks

This technology has a free trial period, which carries the potential for the disruption of service delivery and inaccurate financial planning.
Due to the rapid release schedule of this technology, the VA may be unable to update to the most recent patch and may require a deployment model requiring the use of specific versions.
The potential exists to store Personally Identifiable Information (PII), Protected Health Information (PHI) and/or VA Sensitive data and proper security standards must be followed in these cases.
There is no licensing fee associated with the download of the Biologics Suite. However, users must purchase separate licenses to unlock and activate the features of each component.
System scans indicate that this technology is no longer in use within the VA network.

Architectural Benefits

This technology is portable as it runs on multiple TRM-approved operating systems.

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General Information

Vendor Release Information

Current Decision Matrix (12/02/2022)

Decision Constraints

References

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VA Categories View the VA Categorization Framework

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VA Technical Reference Model v 24.7

General Information

Vendor Release Information

Current Decision Matrix (12/02/2022)

Decision Constraints

References

Technology Components

VA Categories View the VA Categorization Framework

Operating Systems Supported by the Technology

Technologies/Standards Relationships

Runtime Dependencies:

Comparable Technologies:

Companion Technologies/Supported Standards:

General Analysis

Adoption Benefits

Adoption Risks

Architectural Benefits

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