Dynamic Docking of Macrocycles in Bound and Unbound Protein Structures with DynaDock
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00436
Abstract: Macrocycles are interesting molecules with unique features due to their conformationally constrained yet flexible ring structure. This characteristic poses a difficult challenge for computational modeling studies since they rely on accurate structural descriptions. In particular,… read more here.
Keywords: unbound protein; protein structures; bound unbound; dynamic docking ... See more keywords
Testing the boundary-to-bound correspondence with numerical relativity
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review D"
DOI: 10.1103/physrevd.110.064033
Abstract: The Boundary-to-Bound (B2B) correspondence, which connects orbital and radiative observables between bound and unbound orbits, has recently been introduced and demonstrated in the perturbative regime. We produce a large number of numerical relativity simulations of… read more here.
Keywords: correspondence; boundary bound; numerical relativity; bound unbound ... See more keywords