Results 31 to 40 of about 101,057 (252)

COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

npj Computational Materials, 2021
Crystal structure prediction has been widely used to accelerate the discovery of new materials in recent years. Up to this day, it remains a challenge to predict the stable stoichiometries and structures of ternary or more complex systems due to the ...
Xiangyang Liu, Haiyang Niu, Artem R. Oganov   +2 more
doaj   +1 more source

Crystal structure predictions for disordered halobenzenes [PDF]

Physical Chemistry Chemical Physics, 2002
Two existing force fields were adjusted for optimal reproduction of the crystal structures and lattice energies of halogenated benzenes and naphthalenes. Crystal structure predictions, including structures with two independent molecules, were made for 21 compounds.
openaire   +3 more sources

Predicting polymeric crystal structures by evolutionary algorithms [PDF]

The Journal of Chemical Physics, 2014
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search
Zhu, Qiang, Sharma, Vinit, Oganov, Artem R, Ramprasad, Rampi   +3 more
openaire   +3 more sources

The planar cell polarity protein Vangl2 interacts with the PDZ‐domains of Scribble but not with a unique PDZ‐like domain in Inturned

FEBS Letters, EarlyView.
Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes, Jan Brysch, Carmen Gelze, Lilli Meier, Daniel Kümmel   +4 more
wiley   +1 more source

CrySPAI: A New Crystal Structure Prediction Software Based on Artificial Intelligence

Inventions
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science.
Zongguo Wang, Ziyi Chen, Yang Yuan, Yangang Wang   +3 more
doaj   +1 more source

An adaptive genetic algorithm for crystal structure prediction [PDF]

Journal of Physics: Condensed Matter, 2013
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This strategy increases the efficiency of the DFT-based GA by several orders of magnitude.
Wu, S. Q., Ji, M., Wang, C. Z., Nguyen, M. C., Zhao, X., Umemoto, K., Wentzcovitch, R. M., Ho, K. M.   +7 more
openaire   +4 more sources

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

The crystal structures of Fe-bearing MgCO3sp2- and sp3-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation

Acta Crystallographica Section E: Crystallographic Communications, 2020
The crystal structure of MgCO3-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the sp2 to the sp3 type of bonding.
Stella Chariton, Maxim Bykov, Elena Bykova, Egor Koemets, Timofey Fedotenko, Björn Winkler, Michael Hanfland, Vitali B. Prakapenka, Eran Greenberg, Catherine McCammon, Leonid Dubrovinsky   +10 more
doaj   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source