Optimization of replica exchange temperature ladder under the well-tempered ensemble
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.036
Abstract: Abstract Selection of temperature sequence and bias factor is a critical step for the preparation of Parallel Tempering simulations in a Well-Tempered Ensemble (PT-WTE). We provide a scheme in this study to generate the temperature… read more here.
Keywords: temperature; optimization replica; well tempered; replica exchange ... See more keywords
Activation of Abl1 Kinase Explored Using Well-Tempered Metadynamics Simulations on an Essential Dynamics Sampled Path.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00505
Abstract: Well-tempered metadynamics (wT-metaD) simulations using path collective variables (CVs) have been successfully applied in recent years to explore conformational transitions in protein kinases and other biomolecular systems. While this methodology has the advantage of describing… read more here.
Keywords: abl1 kinase; well tempered; path; activation ... See more keywords
The well-tempered cosmological constant: fugue in Bâ™
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cosmology and Astroparticle Physics"
DOI: 10.1088/1475-7516/2020/12/037
Abstract: Zero point fluctuations of quantum fields should generate a large cosmological constant energy density in any spacetime. How then can we have anything other than de Sitter space without fine tuning? Well tempering -- dynamical… read more here.
Keywords: cosmological constant; cosmology; well tempered; tempered cosmological ... See more keywords
An expansion of well tempered gravity
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Cosmology and Astroparticle Physics"
DOI: 10.1088/1475-7516/2021/03/074
Abstract: When faced with two nigh intractable problems in cosmology — how to remove the original cosmological constant problem and how to parametrize modified gravity to explain current cosmic acceleration — we can make progress by… read more here.
Keywords: cosmology; well tempered; tempered gravity; expansion well ... See more keywords
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.921695
Abstract: Using supramolecules for protein function regulation is an effective strategy in chemical biology and drug discovery. However, due to the presence of multiple binding sites on protein surfaces, protein function regulation via selective binding of… read more here.
Keywords: tweezer clr01; tweezer; tempered metadynamics; supramolecular tweezer ... See more keywords
Towards the Well-Tempered Chloroplast DNA Sequences
Sign Up to like & getrecommendations! Published in 2021 at "Plants"
DOI: 10.3390/plants10071360
Abstract: With the development of next-generation sequencing technology and bioinformatics tools, the process of assembling DNA sequences has become cheaper and easier, especially in the case of much shorter organelle genomes. The number of available DNA… read more here.
Keywords: dna sequences; dna; well tempered; tempered chloroplast ... See more keywords