QF Software on Azure (Easy to Use, Secure, Efficient, Affordable)

Empower your computational chemistry and drug design endeavors with QuantumFuture Software on Azure, offering a seamless platform for a multitude of tasks including ab initio DFT-D4 calculations, QM-based conformation searches, and QM semiempirical calculations for thousands or millions of molecules. Experience the convenience of executing complex computations with just a few clicks, now made effortlessly accessible and economically viable for both Linux and Windows environments. Key Features:

1. Harness the power of Azure's cost-effective spot instances, providing up to 90% discounts compared to on-demand instance prices.
2. Eliminate uncertainty with fixed and transparent spot instance pricing, devoid of bidding mechanisms or associated risks.
3. Mitigate interruptions inherent to spot instances through innovative restart technology, ensuring seamless continuity of computations for all expensive computational steps even in the event of preemption for capacity reasons.
4. Maintain complete data privacy by utilizing your own Azure account, circumventing any intermediary software or services, and ensuring end-to-end encryption of data stored on Azure.
5. Enjoy a user-friendly graphical interface tailored for simplicity and accessibility across Linux and Windows operating systems.

See some more details here. Three Quantumfuture (QF) applications are supported: QFDFT, QFConfsearchDFT, and QFLowerLevel.

QFDFT

a. Developed anew in C++ from the ground up.

b. Incorporates a unique and very advanced new version of the Fourier Transform Coulomb method (the original developments of the FTC method are described here, here and here) for Coulomb matrix evaluations with linear scaling in molecular size delivering rapid yet precise solutions for DFT energies and atomic forces.

c. Introduces a new innovative atomic grid technology for exchange correlation components, ensuring both accuracy and performance.

d. Enhances accuracy in VDW interactions through novel D4 corrections, meticulously optimized not only for functional considerations but also for functional-basis set pairs.

e. Detailed performance benchmarks are available here, while detailed intermolecular interaction accuracy benchmarks can be accessed here.

f. Current functionalities include ground state closed shell singlet energy calculations, geometry optimizations with or without constraints, and statistical thermochemistry calculations. Additionally, a novel approximation method facilitates Hessian calculations, providing approximately tenfold acceleration compared to traditional approaches. Various fundamental properties are also readily accessible.

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QFConfsearchDFT

a. Diverging from conventional cheminformatics and force field-based methods, this program offers an alternative approach to generating molecular conformations rooted in much more realistic physics principles.

b. The process initiates with the generation of thousands of cheminformatics-based conformations (defaulting to 10,000), followed by local geometry optimizations employing three distinct force fields. Subsequently, QM semi-empirical methods are applied for further local geometry refinements followed by deduplications, culminating in accurate DFT-D4 ab initio energy calculations. The final conformational list is then sorted based on very good quality DFT-D4 energies.

c. Introducing greater scientific rigor into molecular conformation generation holds promise for numerous critical Computer-Aided Drug Design (CADD) projects. We conducted comprehensive benchmarks involving nearly 150 FDA-approved drugs, categorizing them based on the number of rotational bonds (ranging from 2 to 7). Analysis of heavy atom RMSD differences between the closest calculated conformations and experimental geometries revealed that over 63% exhibited differences less than 0.3 Angstrom RMSD, with over 80% demonstrating differences less than 0.5 Angstrom RMSD compared to experimental structures. Further details are available here.

QFLowerLevel

a. Like QFDFT, this application offers a range of calculation options but employs faster QM semi-empirical methods and force fields. It serves as an ideal tool for conducting numerous preliminary calculations prior to more comprehensive ab initio DFT-D4 analyses, or for obtaining approximate molecular geometries and statistical thermodynamic properties.

b. The latest version of the GFN-XTB method from the XTB package, along with the PM6-D3H4X and PM7 methods from MOPAC, are supported, alongside UFF, MMFF94, and GFN-FF force fields. Additional supported methods will be incorporated in future updates.

c. Sharing the same geometry optimization capabilities as QFDFT, QFlowerLevel offers identical constraint options, allowing users to optimize Hydrogen atoms while freezing heavy atoms, for instance. The application shares statistical thermodynamics routines with QFDFT as well.

Request a complimentary trial license today and discover the remarkable capabilities of this software firsthand. Seamlessly conduct millions of high-quality QM calculations with ease, ensuring precision and efficiency in your computational chemistry and CADD endeavors. Have FUN exploring the boundless possibilities!