Ligands with the capability to bind G-quadruplexes (G4s) specifically, and to control G4 structure and behaviour, offer great potential in the development of novel therapies …
LM Reid, I Guzzetti, T Svensson, AC Carlsson… - Chemical …, 2022 - pubs.rsc.org
Understanding the conformational ensembles of intrinsically disordered proteins and peptides (IDPs) in their various biological environments is essential for understanding their …
C Ringrose, JT Horton, LP Wang… - Physical Chemistry …, 2022 - pubs.rsc.org
The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal …
The mcr-1 gene encodes a membrane-bound Zn2+-metalloenzyme, MCR-1, which catalyses phosphoethanolamine transfer onto bacterial lipid A, making bacteria resistant to …
Explicit description of atomic polarizability is critical for the accurate treatment of inter- molecular interactions by force fields (FFs) in molecular dynamics (MD) simulations aiming …
Ionic liquids (ILs), due to their tunable propensities and properties, are discussed as a new class of solvents for scientific and industrial applications. Developing novel processes and …
Computer simulations are increasingly used to access thermo‐kinetic information underlying structural transformation of protein kinases. Such information are necessary to probe their …
Atomistic models provide a detailed representation of molecular systems, but are sometimes inadequate for simulations of large systems over long timescales. Coarse-grained models …