Results 71 to 80 of about 106,304 (285)

Crystal structure prediction of small organic molecules: A second blind test

, 2022
S.647-661The first collaborative workshop on crystal structure prediction (CSP1999) has been followed by a second workshop (CSP2001) held at the Cambridge Crystallographic Data Centre.
Scheraga, H., Gavezzotti, A., Hofmann, D.W.M., Schmidt, M.U., Dunitz, J.D., Schweizer, B., Williams, D.E., Dzyabchenko, A., Leusen, F.J.J., Eijck, B.P. van, Verwer, P., Mooij, W.T.M., Price, S.L., Lommerse, J.P.M., Erk, P., Motherwell, W.D.S., Ammon, H.L.   +16 more
core   +1 more source

Crystal structure prediction of indomethacin [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Indomethacin is a non-steroidal anti-inflammatory and antipyretic agent. Because different packing arrangements of the same drug can greatly affect drug properties such as colours, solubility, stability, melting point, dissolution rate and so forth, it is important to predict its polymorphs.
Xiaozhou Li, Kristoffer Johansson, Andrew Bond, Jacco van de Streek   +3 more
openaire   +1 more source

Crystal structure generation with autoregressive large language modeling

Nature Communications
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition.
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo   +2 more
doaj   +1 more source

Profiling Intermolecular Interactions of Theophylline: Analysis of Some Classes of Theophylline Containing Co-Crystals

Crystals
Intermolecular interactions play an important role in the formation and stability of co-crystals. In this study, the interaction behaviour of theophylline in co-crystal structures was systematically analysed using data from the Cambridge Structural ...
Martin H. Polko, Guido J. Reiss
doaj   +1 more source

ZW4864‐mediated inhibition of the β‐catenin/BCL9/BCL9L complex reveals therapeutic potential in bladder cancer

Molecular Oncology, EarlyView.
BCL9 and BCL9L drive bladder cancer progression by enhancing β‐catenin signaling, promoting proliferation, migration, invasion, and organoid growth. Genetic depletion of BCL9(L) suppresses malignant phenotypes, while pharmacological disruption of the β‐catenin/BCL9(L) complex with ZW4864 inhibits canonical Wnt signaling and tumor‐associated cellular ...
Roland Kotolloshi, Mandy Berndt‐Paetz, Eileen Lerner, Gregoire Najjar, Anca Azoitei, Krishna Pal Singh, Shailendra Kumar Gupta, Olaf Wolkenhauer, Cagatay Günes, Otmar Huber, Marc‐Oliver Grimm, Daniel Steinbach   +11 more
wiley   +1 more source

EVO—Evolutionary algorithm for crystal structure prediction

, 2019
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present EVO—an evolution strategy designed for crystal structure search and prediction.
Bahmann, S (via Mendeley Data)
core   +2 more sources

A database of high-pressure crystal structures from hydrogen to lanthanum

Scientific Data
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa.
Federico Giannessi, Simone Di Cataldo, Santanu Saha, Lilia Boeri   +3 more
doaj   +1 more source

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

CrySPY: a crystal structure prediction tool accelerated by machine learning

Science and Technology of Advanced Materials: Methods, 2021
We have developed an open-source software called CrySPY, which is a crystal structure prediction tool written in Python 3, and runs on Unix/Linux platforms.
Tomoki Yamashita, Shinichi Kanehira, Nobuya Sato, Hiori Kino, Kei Terayama, Hikaru Sawahata, Takumi Sato, Futoshi Utsuno, Koji Tsuda, Takashi Miyake, Tamio Oguchi   +10 more
doaj   +1 more source

Exon 7 splicing of ERα predicts poor prognosis and increases phenotypic heterogeneity in luminal a subtype breast cancer

FEBS Open Bio, EarlyView.
ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui, Taobo Hu, Thomson Christian Husein, Wai Hei Shek, Bingrong Chen, Depeng Wang, Shu Wang, Weichuan Yu, Xiaodan Fan, Mengping Long, Toyotaka Ishibashi   +10 more
wiley   +1 more source