Recent advances in de novo computational design and redesign of intrinsically disordered proteins and intrinsically disordered protein regions
In the early 2000s, the concept of “unstructured biology” has emerged to be an important
field in protein science by generating various new research directions. Many novel …
field in protein science by generating various new research directions. Many novel …
The energy landscape perspective: Encoding structure and function for biomolecules
K Röder, DJ Wales - Frontiers in Molecular Biosciences, 2022 - frontiersin.org
The energy landscape perspective is outlined with particular reference to biomolecules that
perform multiple functions. We associate these multifunctional molecules with multifunnel …
perform multiple functions. We associate these multifunctional molecules with multifunnel …
Energy landscapes for proteins: From single funnels to multifunctional systems
This report advances the hypothesis that multifunctional systems may be associated with
multifunnel potential and free energy landscapes, with particular focus on biomolecules. It …
multifunnel potential and free energy landscapes, with particular focus on biomolecules. It …
Statistical mechanical modeling of glass-forming systems: A practical review considering an example calcium silicate system
Abstract The Glass Genome has only started to be explored. To advance the next generation
design of glasses, both physics-informed and data-driven models must be widely available …
design of glasses, both physics-informed and data-driven models must be widely available …
Structural transitions in the RNA 7SK 5′ hairpin and their effect on HEXIM binding
Abstract 7SK RNA, as part of the 7SK ribonucleoprotein complex, is crucial to the regulation
of transcription by RNA-polymerase II, via its interaction with the positive transcription …
of transcription by RNA-polymerase II, via its interaction with the positive transcription …
[HTML][HTML] Explorer. py: Map** the energy landscapes of complex materials
The energy landscape of a material holds information that describes the thermodynamics
and the kinetics of any process, making it valuable to understand a range of important …
and the kinetics of any process, making it valuable to understand a range of important …
Phosphorylation at Ser65 modulates ubiquitin conformational dynamics
Ubiquitin phosphorylation at Ser65 increases the population of a rare C-terminally retracted
(CR) conformation. Transition between the Major and CR ubiquitin conformations is critical …
(CR) conformation. Transition between the Major and CR ubiquitin conformations is critical …
RNA modeling with the computational energy landscape framework
The recent advances in computational abilities, such as the enormous speed-ups provided
by GPU computing, allow for large scale computational studies of RNA molecules at an …
by GPU computing, allow for large scale computational studies of RNA molecules at an …
Enhancing biomolecular simulations with hybrid potentials incorporating NMR data
Some recent advances in biomolecular simulation and global optimization have used hybrid
restraint potentials, where harmonic restraints that penalize conformations inconsistent with …
restraint potentials, where harmonic restraints that penalize conformations inconsistent with …