Results 31 to 40 of about 589,238 (298)

Exciton Modulation in Perylene-Based Molecular Crystals Upon Formation of a Metal-Organic Interface From Many-Body Perturbation Theory

Frontiers in Chemistry, 2021
Excited-state processes at organic-inorganic interfaces consisting of molecular crystals are essential in energy conversion applications. While advances in experimental methods allow direct observation and detection of exciton transfer across such ...
Liran Shunak, Olugbenga Adeniran, Guy Voscoboynik, Zhen-Fei Liu, Sivan Refaely-Abramson   +4 more
doaj   +1 more source

Melting of Colloidal Molecular Crystals on Triangular Lattices [PDF]

, 2005
The phase behavior of a two-dimensional colloidal system subject to a commensurate triangular potential is investigated. We consider the integer number of colloids in each potential minimum as rigid composite objects with effective discrete degrees of ...
A. Šarlah, C. Das, D. Marx, E. Frey, R. J. Baxter, T. Franosch, T. Matsuda, V. L. Pokrovsky   +7 more
core   +2 more sources

Structural insights into lacto‐N‐biose I recognition by a family 32 carbohydrate‐binding module from Bifidobacterium bifidum

FEBS Letters, EarlyView.
Bifidobacterium bifidum establishes symbiosis with infants by metabolizing lacto‐N‐biose I (LNB) from human milk oligosaccharides (HMOs). The extracellular multidomain enzyme LnbB drives this process, releasing LNB via its catalytic glycoside hydrolase family 20 (GH20) lacto‐N‐biosidase domain.
Xinzhe Zhang, Naoki Sunagawa, Toma Kashima, Kiyohiko Igarashi, Akimasa Miyanaga, Shinya Fushinobu   +5 more
wiley   +1 more source

Exploring elastic properties of molecular crystals with universal machine learning interatomic potentials

Materials & Design
We benchmarked existing and newly trained universal machine learning interatomic potentials for modeling molecular crystals, particularly their elastic properties.
Anastasiia Kholtobina, Ivor Lončarić
doaj   +1 more source

Molecular Crystal Memristor

Nature Nanotechnology
Abstract The emergence of memristors offers a revolutionary solution for achieving in-memory computing at the hardware level. However, existing memristors suffer from the inherent channel materials damage during cyclical resistive switching, rendering excessive energy consumption and poor endurance.
Lanhao Qin, Pengfei Guan, Jiefan Shao, Yu Xiao, Yimeng Yu, Jie Su, Conghui Zhang, Yanyong Li, Shenghong Liu, Pengyu Li, Decai Ouyang, Wenke He, Fenghao Liu, Kaichen Zhu, Kailang Liu, Zhenpeng Yao, Jinsong Wu, Yinghe Zhao, Huiqiao Li, Fei Hui, Peng Lin, Mario Lanza, Yuan Li, Tianyou Zhai   +23 more
openaire   +1 more source

Dynamics of Molecular Crystals [PDF]

, 1986
This chapter illustrates the dynamics of molecular crystals. The intramolecular vibrations and intermolecular vibrations (usually called lattice vibrations) are discussed. Because the chapter deals with molecules, two types of lattice vibrations can be distinguished; translational and rotational. In order to describe these motions, the potential energy
Briels, W.J., Jansen, A.P.J., Avoird, A. van der   +2 more
openaire   +3 more sources

Molecular bases of circadian magnesium rhythms across eukaryotes

FEBS Letters, EarlyView.
Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley   +1 more source

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

IUCrJ, 2018
Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles.
Michael E. Wall
doaj   +1 more source

Computational Investigation of the Stability of Di-p-Tolyl Disulfide “Hidden” and “Conventional” Polymorphs at High Pressures

Crystals, 2022
The investigation of molecular crystals at high pressure is a sought-after trend in crystallography, pharmaceutics, solid state chemistry, and materials sciences.
Valeriya Yu. Smirnova, Anna A. Iurchenkova, Denis A. Rychkov   +2 more
doaj   +1 more source

Peptide‐based ligand antagonists block a Vibrio cholerae adhesin

FEBS Letters, EarlyView.
The structure of a peptide‐binding domain of the Vibrio cholerae adhesin FrhA was solved by X‐ray crystallography, revealing how the inhibitory peptide AGYTD binds tightly at its Ca2+‐coordinated pocket. Structure‐guided design incorporating D‐amino acids enhanced binding affinity, providing a foundation for developing anti‐adhesion therapeutics ...
Mingyu Wang, Grace Du, Charity Yongo‐Luwawa, Angelina Lu, Brett Kinrade, Kim Munro, Karl E. Klose, William D. Lubell, Peter Davies, Shuaiqi Guo   +9 more
wiley   +1 more source