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…
QuantumBio Inc. has been working to apply computer learning and knowledge management to fully automate the multi-step processes required to characterize biomolecular interactions at a…
Abstract: A scheme to decompose the intermolecular interaction energy of a series of complexes at the semiempirical (SE) level has been developed and validated. The…
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…
