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Revisit implementation of explicit solvent environment #84

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yjmaxpayne opened this issue Feb 21, 2024 · 0 comments
Open

Revisit implementation of explicit solvent environment #84

yjmaxpayne opened this issue Feb 21, 2024 · 0 comments
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enhancement New feature or request Feature request

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@yjmaxpayne
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The solvent environment plays an important role, as shown in this early use case example for drug discovery A Quantum Computing Pipeline for Real World Drug Discovery: From Algorithm to Quantum Hardware As shown in Table I of the paper. The associated repo of the work is this one: https://github.com/AceMapAI-Biotech/qc-drug-design

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I would suggest the team to consider this as some new features we should implement.

A reference work could be this one: https://github.com/davidecast/PCM-VQE

@yjmaxpayne yjmaxpayne added enhancement New feature or request Feature request labels Feb 21, 2024
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