Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding

Autor: Thakur, Shivani, Verma, Rajaneesh Kumar, Kepp, Kasper Planeta, Mehra, Rukmankesh

Publikováno v: In Journal of Molecular Graphics and Modelling March 2023 119

Density Functional Theory is Not Straying from the Path toward the Exact Functional

Autor: Kepp, Kasper Planeta

Publikováno v: Science 2017

Recently (Science, 355, 6320, 2017, 49-52) it was argued that density functionals stray from the path towards exactness due to errors in densities (\rho) of 14 atoms and ions computed with several recent functionals. However, this conclusion rests on

Externí odkaz: http://arxiv.org/abs/1702.00813

Heme: From quantum spin crossover to oxygen manager of life

Autor: Kepp, Kasper Planeta

Publikováno v: In Coordination Chemistry Reviews 1 August 2017 344:363-374

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O2-binding to all 3d-, 4d, and 5d-transition metals from coupled-cluster theory

Autor: Moltved, Klaus August, Kepp, Kasper Planeta

Publikováno v: Moltved, K A & Kepp, K P 2020, ' O2-binding to all 3d-, 4d, and 5d-transition metals from coupled-cluster theory ', ChemPhysChem, vol. 21, no. 19, pp. 2173-2186 . https://doi.org/10.1002/cphc.202000529

Understanding how transition metals bind and activate dioxygen (O 2 ) is limited by experimental and theoretical uncertainties, making accurate quantum mechanical descriptors of interest. Here we report coupled-cluster CCSD(T) energies with large bas

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1202::0dba6b63490f3fe32d88a6462afe4a44
https://orbit.dtu.dk/en/publications/bbd4cdb5-c70b-499c-b14b-28bbb4e0e304