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theory

Tag: theory

freeenergy movabletype mt theory

PUBLICATION: QuickStudy: MovableType D3R Challenge (Cathepsin S)

A QuantumBio QuickStudy is a concise example, tutorial, or “mini-study” which answers a specific scientific or technical question using QuantumBio methods and tools. The following…

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August 24, 2020
freeenergy movabletype mt theory

Publication: MovableType Software for Fast Free-Energy based Virtual Screening: Protocol Development, Deployment, Validation and Assessment

Abstract: For decades, the complicated energy surfaces found in macromolecular, protein:ligand structures, which require large amounts of computational time and resources for energy state sampling,…

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August 13, 2020
theory

Publication: Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement

Abstract: A critical evaluation of the performance of X-ray refinement protocols using various energy functions is presented using the bovine pancreatic trypsin inhibitor (BPTI) protein.…

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September 10, 2006
theory

Publication: Quantum mechanical description of the interactions between DNA and water

Abstract: In recent years, a lot of attention has been focused on the electronic properties of DNA. With recent advances in linear scaling quantum mechanics…

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May 1, 2006
theory

Publication: Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems

Abstract: We present a detailed analysis of the performance of the semiempirical divide and conquer method as compared with standard semiempirical MO calculations. The influence…

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December 17, 2000
theory

Publication: Fast, accurate semiempirical molecular orbital calculations for macromolecules

Abstract: A detailed review of the semiempirical divide-and-conquer (D&C) method is given, including a new approach to subsetting, which involves dual buffer regions. Comparisons are…

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July 15, 1997

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