An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00520
Abstract: Alchemical free energy calculations typically rely on intermediate states to bridge between the relevant phase spaces of the two end states. These intermediate states are usually created by mixing the energies or parameters of the… read more here.
Keywords: intermediate states; energy calculations; energy; conventional intermediate ... See more keywords
Analysis of early intermediate states of the nitrogenase reaction by regularization of EPR spectra
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-48271-8
Abstract: Due to the complexity of the catalytic FeMo cofactor site in nitrogenases that mediates the reduction of molecular nitrogen to ammonium, mechanistic details of this reaction remain under debate. In this study, selenium- and sulfur-incorporated… read more here.
Keywords: reaction; selenium; epr spectra; early intermediate ... See more keywords
Half-Bogoliubons as the intermediate states for phase coherence in underdoped cuprates.
Sign Up to like & getrecommendations! Published in 2025 at "Nature communications"
DOI: 10.1038/s41467-025-66904-4
Abstract: Superconductivity is achieved by the pairing of electrons and phase coherence between the Cooper pairs. According to the Bardeen-Cooper-Schrieffer theory, quasiparticles with Bogoliubov dispersion exist in the superconducting state, leading to the particle-hole symmetric coherence… read more here.
Keywords: hole; states phase; phase coherence; half bogoliubons ... See more keywords
Intermediate states and structure evolution in the free-falling process of the dislocation in graphene
Sign Up to like & getrecommendations! Published in 2017 at "Philosophical Magazine"
DOI: 10.1080/14786435.2017.1279365
Abstract: Abstract This paper investigated the intermediate states and the structure evolution of the dislocation in graphene when it falls freely from the saddle point of the energy landscape. The O-type dislocation, an unstable equilibrium structure… read more here.
Keywords: intermediate states; energy; falling process; dislocation ... See more keywords
Microglia aging in the hippocampus advances through intermediate states that drive activation and cognitive decline
Sign Up to like & getrecommendations! Published in 2024 at "eLife"
DOI: 10.1101/2024.04.09.588665
Abstract: During aging, microglia – the resident macrophages of the brain – exhibit altered phenotypes and contribute to age-related neuroinflammation. While numerous hallmarks of age-related microglia have been elucidated, the progression from homeostasis to dysfunction during… read more here.
Keywords: hippocampus; cognitive decline; activation; microglia ... See more keywords
Variationally derived intermediates for correlated free-energy estimates between intermediate states.
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review E"
DOI: 10.1103/physreve.102.043312
Abstract: Free-energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of interest. For reasons of efficiency,… read more here.
Keywords: intermediate states; variationally derived; sequence intermediate; free energy ... See more keywords
Intermediate states of apomyoglobin: Are they parts of the same area of conformations diagram?
Sign Up to like & getrecommendations! Published in 2017 at "Biochemistry (Moscow)"
DOI: 10.1134/s0006297917050108
Abstract: Several research teams have reported detection and characterization of various apomyoglobin intermediate states different in their accumulation mode, thus putting a natural question as to proportions of these intermediates. The current report presents spectral properties… read more here.
Keywords: intermediate states; states apomyoglobin; area conformations; apomyoglobin parts ... See more keywords
Investigation of the Crystallization Characteristics of Intermediate States in Ge2Sb2Te5 Thin Films Induced by Nanosecond Multi-Pulsed Laser Irradiation
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12030536
Abstract: Laser pulses can be utilized to induce intermediate states of phase change materials between amorphous and crystalline phases, making phase change materials attractive and applicable for multi-level storage applications. In this paper, intermediate states of… read more here.
Keywords: ge2sb2te5 thin; thin films; multi; crystallization ... See more keywords
Insights into Fluctuations of Structure of Proteins: Significance of Intermediary States in Regulating Biological Functions
Sign Up to like & getrecommendations! Published in 2022 at "Polymers"
DOI: 10.3390/polym14081539
Abstract: Proteins are indispensable to cellular communication and metabolism. The structure on which cells and tissues are developed is deciphered from proteins. To perform functions, proteins fold into a three-dimensional structural design, which is specific and… read more here.
Keywords: insights fluctuations; structure; regulating biological; fluctuations structure ... See more keywords