A grand canonical ensemble Monte Carlo simulation method is used to study the adsorption of nonadditive symmetric mixtures of Lennard-Jones spherical particles in nanoscopic slitlike pores. The walls of the pore are assumed to be formed by the parallel (100) planes of the model face centered cubic crystal of adjustable corrugation potential. It is demonstrated that depending on the nonadditivity effects in the mixture and the pore width the condensed phases formed inside the pore may have different structures. In particular, it is shown that the mixture may separate into layers containing only one component each and the stacking may depend on the pore width and properties of the mixture.
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http://dx.doi.org/10.1021/jp048170b | DOI Listing |
J Chem Theory Comput
August 2024
Department of Chemistry, The Pennsylvania State University, 104 Benkovic Building, University Park, Pennsylvania 16802, United States.
Frozen density embedding (FDE) with freeze-thaw cycles is a formally exact embedding scheme. In practice, this method is limited to systems with small density overlaps when approximate nonadditive kinetic energy functionals are used. It has been shown that the use of approximate nonadditive kinetic energy functionals can be avoided when external orthogonality (EO) is enforced, and FDE can then generate exact results even for strongly overlapping subsystems.
View Article and Find Full Text PDFCladistics
June 2024
Independent, Amble, UK.
Protein Sci
March 2024
Department of Biochemistry, University of Bayreuth, Bayreuth, Germany.
Over the past decades, the TIM-barrel fold has served as a model system for the exploration of how changes in protein sequences affect their structural, stability, and functional characteristics, and moreover, how this information can be leveraged to design proteins from the ground up. After numerous attempts to design de novo proteins with this specific fold, sTIM11 was the first validated de novo design of an idealized four-fold symmetric TIM barrel. Subsequent efforts to enhance the stability of this initial design resulted in the development of DeNovoTIMs, a family of de novo TIM barrels with various stabilizing mutations.
View Article and Find Full Text PDFJ Chem Phys
May 2023
Department of Physical Chemistry, University of Geneva, Quai Ernest-Ansermet 30, CH-1211 Genève 4, Switzerland.
In subsystem density functional theory (DFT), the bottom-up strategy to approximate the multivariable functional of the non-additive kinetic energy (NAKE) makes it possible to impose exact properties on the corresponding NAKE potential (NAKEP). Such a construction might lead to a non-symmetric and non-homogeneous functional, which excludes the use of such approximations for the evaluation of the total energy. We propose a general formalism to construct a symmetric version based on a perturbation theory approach of the energy expression for the asymmetric part.
View Article and Find Full Text PDFAm J Physiol Cell Physiol
January 2023
Department of Physiology, Seoul National University College of Medicine, Seoul, Republic of Korea.
Calcium homeostasis modulator 1 (CALHM1), a newly discovered voltage-dependent nonselective ion channel, has drawn attention for its role in neuronal activity and taste sensation. Its sluggish voltage-dependent activation is facilitated by lowering extracellular Ca concentration ([Ca]). Here, we investigated the effects of extracellular and intracellular pH (pH and pH) on human CALHM1.
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