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…
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,…
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.…
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…
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…
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…
