Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110795
Abstract: Abstract High-pressure phases of WTe2 are investigated by using first-principles evolutionary algorithm technique. The novel monoclinic (C2/m) and tetragonal (I4/mmm) phases of WTe2 are found to be thermodynamically stable, as the material is compressed under… read more here.
Keywords: principles evolutionary; high pressure; first principles; mmm phases ... See more keywords
Structural predictions of protein–DNA binding: MELD-DNA
Sign Up to like & getrecommendations! Published in 2023 at "Nucleic Acids Research"
DOI: 10.1093/nar/gkad013
Abstract: Abstract Structural, regulatory and enzymatic proteins interact with DNA to maintain a healthy and functional genome. Yet, our structural understanding of how proteins interact with DNA is limited. We present MELD-DNA, a novel computational approach… read more here.
Keywords: dna; structural predictions; meld dna; protein dna ... See more keywords