Results 41 to 50 of about 3,910,302 (248)
Efficient amplitude-modulated pulses for triple- to single-quantum coherence conversion in MQMAS NMR [PDF]
, 2014 We thank EPSRC (EP/E041825/1 and EP/J501542/1) for support, for the award of a studentship to H.C. We also thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”).The conversion between multiple- and single-quantum coherences is integral to many ...
Dawson, Daniel M +7 more
core +1 more source
Post-Hartree–Fock method in quantum chemistry for quantum computer
, 2021 Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem.
Hiroshi C. Watanabe +3 more
core +1 more source
AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules [PDF]
, 2022 The availability of large, high-quality data sets is crucial for artificial intelligence design and discovery in chemistry. Despite the essential roles of solvents in chemistry, the rapid computational data set generation of solution-phase molecular ...
Fang, Liu +3 more
core +2 more sources
Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Emerging experimental and computational methods for studying redox‐regulated structural transitions
FEBS Letters, EarlyView.Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass +2 more
wiley +1 more source
Symmetry in Quantum and Computational Chemistry
, 2020 Symmetry is a paradigm of quantum and computational chemistry (Figure 1) [...
Alexander S. Novikov
core +1 more source
Smaller is better: nanobodies meet NMR
FEBS Letters, EarlyView.Nanobodies are single‐domain antigen‐binding fragments derived from camelid heavy chain antibodies. Their small size, high stability, and exceptional specificity make nanobodies uniquely useful probes for NMR studies of protein dynamics, transient conformational states, and protein–protein interactions.
Oleg Y. Dmitriev
wiley +1 more source
, 2012 Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules ...
core +1 more source
FEBS Letters, EarlyView.Transient oligomers formed by intrinsically disordered proteins may be ‘invisible’ to direct detection yet remain accessible to solution NMR through equilibrium‐exchange measurements and pressure‐jump experiments. Complementary methods report on mass, stoichiometry, selected distance distributions, morphology, and internal packing.
Martin D. Gelenter, Ad Bax
wiley +1 more source
CHIMIA, 1999 As an example of our work, a recent study of the Rydberg states and dissociation pathways of the H3O Rydberg radical is reviewed.
Martin Jungen
doaj +1 more source