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Method and system for quantum computing enabled molecular de novo simulation

A quantum, molecular technique for molecular ab initio simulations and systems for quantum computing enablement

Pending Publication Date: 2022-03-01
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0006] Recognized herein is the need for quantum algorithms and circuits that efficiently exploit current and near-term quantum computing systems to solve complex quantum chemical problems

Method used

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  • Method and system for quantum computing enabled molecular de novo simulation
  • Method and system for quantum computing enabled molecular de novo simulation
  • Method and system for quantum computing enabled molecular de novo simulation

Examples

Experimental program
Comparison scheme
Effect test

example 1

[0279] Example 1 (n-heptane)

[0280] The correlation between the total quantum mechanical energy calculations with and without PD was investigated for different conformations of the compounds. The simulation results of the fixed conformation of PD may not be within the range of chemical accuracy. However, if this is due to a systematic error, comparing two erroneous results for different conformers of the same molecule removes the error and provides an accurate relative quantum mechanical energy difference between the two conformations of the molecule. Thus, even without the best precise estimate of the total quantum mechanical energy for each individual conformer, this method can be used to accurately select the best conformer based on their total quantum mechanical energy values ​​( For example, the most stable conformer). Under this approach, more aggressive PD techniques (e.g., DC with a relatively small buffer size) can be used to find the best conformer from the poo...

example 2

[0284] Example 2 (3-methylheptane)

[0285] As observed, both FMO and DC work relatively well for simple polymer systems. Next, if Figure 7 As shown, by moving a methyl group to the carbon atom at the "3" position of n-heptane to generate 3-methylheptane, a diverse energy spectrum was generated for detection. The introduction of a methyl group into the "3" position makes the molecule asymmetric. As in the case of n-heptane, the conformational set of 3-methylheptane was generated by changing the four dihedral angles by 120 degrees (trans, side, side') and removing the high-energy conformations to obtain 65 conformations .

[0286] Figure 8 The quantum mechanical energy distribution (energy relative to the lowest energy) obtained by CCSD is shown to illustrate how one methyl group modulates and diversifies the quantum mechanical energy spectrum from n-heptane. Figure 9 A comparison between the exact CCSD and DC-CCSD results and between the exact CCSD and FMO-CCSD resul...

example 3

[0287] Example 3 (solver fragment in DMET)

[0288] Example 3 is an example of DMET problem decomposition using sequential implementation. Example 3 also shows the implementation of specifying slices by the user. The user can pass fragment lists, molecule specifications, and mean field specifications. The atoms of a molecule can be indexed in the order they are returned from the call to the quantum chemistry package (e.g. the PySCF mol atom call). Each fragment can be defined by the index of the atoms it contains, and optionally, possibly the solver type with the fragment and / or any parameters the user wants the solver to use.

[0289] If the user passes in a solver parameter using a fragment atom, the fragment can be solved using the specified solver; otherwise, it can be solved using the instance held by the problem decomposition object.

[0290] An example looks like this:

[0291]

[0292]

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Abstract

The present disclosure provides methods and systems for calculating quantum mechanical energy and / or electronic structures of a chemical system using a hybrid architecture of classical and non-classical (e.g., quantum) calculations, as well as identifying stable conformations of a chemical system (e.g., molecule) and / or performing de novo molecular dynamics calculations or simulations on a chemical system.

Description

[0001] cross reference [0002] This application claims the benefit of U.S. Provisional Patent Application Serial No. 62 / 949,263, filed December 17, 2019, and U.S. Provisional Application Serial No. 62 / 847,141, filed May 13, 2019, which are incorporated by reference in their entirety for all purposes Incorporated into this article. Background technique [0003] In chemistry and biology, because molecular functions are inherently embedded in molecular conformation, it is of great significance to identify and predict the electronic structure and the most energy-stable conformation of molecules. For example, the reaction rate in a catalytic reaction can vary significantly based on which of several different conformational catalysts is used. As another example, proteins are more or only functional when they form a certain tertiary structure. [0004] To accurately identify and predict the electronic structure and the most stable conformer, highly accurate quantum chemical metho...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16B5/00G16C20/00G16B15/00
CPCG16B15/00G16C10/00G06N10/00G06N10/20G06N10/60G06J1/00
Inventor 山崎健阿尔曼·扎里巴菲亚恩松浦俊司鲁道夫·普勒施
Owner グッドケミストリーインコーポレイテッド
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