Results 21 to 30 of about 18,341,611 (236)

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

Journal of Chemical Information and Modeling, 2020
Identification of correct protein–ligand binding poses is important in structure-based drug design and crucial for the evaluation of protein–ligand binding affinity.
Lucia Fusani, David S. Palmer, D. Somers, Ian D. Wall   +3 more
semanticscholar   +1 more source

Crystal structures of three 6-aryl-2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazoles

Acta Crystallographica Section E: Crystallographic Communications, 2020
Three title compounds, namely, 2-(4-chlorobenzyl)-5-[(1H-indol-3-yl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole, C26H19ClN4S, (I), 2-(4-chlorobenzyl)-6-(4-fluorophenyl)-5-[(1H-indol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazole, C26H18ClFN4S, (II ...
Sadashivamurthy Shamanth, Kempegowda Mantelingu, Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Sabine Foro, Christopher Glidewell   +5 more
doaj   +1 more source

Anisotropic Thermal Expansion and Electronic Structure of LiInSe₂

Molecules, 2022
Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating.
Victor V. Atuchin, Ludmila I. Isaenko, Sergei I. Lobanov, Alina A. Goloshumova, Maxim S. Molokeev, Zhaoming Zhang, Xingyu Zhang, Xingxing Jiang, Zheshuai Lin   +8 more
doaj   +1 more source

Crystal structures of (S)-(+)-5-(3-bromo/chloro-4-isopropoxyphenyl)-5-methylimidazolidine-2,4-dione

Acta Crystallographica Section E: Crystallographic Communications, 2016
In (S)-(+)-5-(3-bromo-4-isopropoxyphenyl)-5-methylimidazolidine-2,4-dione, C13H15BrN2O3, (I), the hydantoin groups are connected via intermolecular N—H...O hydrogen bonds, forming a terraced sheet structure.
Shigeru Ohba, Minoru Koura, Hisashi Sumida, Kimiyuki Shibuya   +3 more
doaj   +1 more source

Infinite-pressure phase diagram of binary mixtures of (non)additive hard disks [PDF]

, 2020
One versatile route to the creation of two-dimensional crystal structures on the nanometer to micrometer scale is the self-assembly of colloidal particles at an interface. Here, we explore the crystal phases that can be expected from the self-assembly of
Fayen, Etienne, Foffi, Giuseppe, Jagannathan, Anuradha, Smallenburg, Frank   +3 more
core   +1 more source

Crystal structures of three (trichloromethyl)(carbamoyl)disulfanes

Acta Crystallographica Section E: Crystallographic Communications, 2015
The present paper reports crystallographic studies on three related compounds that were of interest as precursors for synthetic and mechanistic work in organosulfur chemistry, as well as to model nitrogen-protecting groups: (N-methylcarbamoyl ...
Barbara L. Goldenberg, Victor G. Young Jr, George Barany   +2 more
doaj   +1 more source

Crystal structures of three hexakis(fluoroaryloxy)cyclotriphosphazenes

Acta Crystallographica Section E: Crystallographic Communications, 2019
The syntheses and crystal structures of three cyclotriphosphazenes, all with fluorinated aryloxy side groups that generate different steric characteristics, viz.
Hemant P. Yennawar, Andrew R. Hess, Harry R. Allcock   +2 more
doaj   +1 more source

Crystal engineering with 2,2':6',2"- terpyridine derivatives and their metal complexes : from simple building blocks to coordination polymers and networks [PDF]

, 2008
This thesis concerns the design of ligands for use in the construction of larger supramolecular systems, with emphasis on the application of 4'-substitured 2,2',6',2''- terpyridine ligands and their iron(II) and ruthenium(II) complexes in crystal ...
Beves, Jonathon Edward
core   +1 more source

Crystal Structure Prediction by Joint Equivariant Diffusion [PDF]

Neural Information Processing Systems, 2023
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g.
Rui Jiao, Wen-bing Huang, Peijia Lin, Jiaqi Han, Pin Chen, Yutong Lu, Yang Liu   +6 more
semanticscholar   +1 more source

Crystal structures of three 3-chloro-3-methyl-2,6-diarylpiperidin-4-ones

Acta Crystallographica Section E: Crystallographic Communications, 2017
The syntheses and crystal structure of 3-chloro-3-methyl-r-2,c-6-diphenylpiperidin-4-one, C18H18ClNO, (I), 3-chloro-3-methyl-r-2,c-6-di-p-tolylpiperidin-4-one, C20H22ClNO, (II), and 3-chloro-3-methyl-r-2,c-6-bis(4-chlorophenyl)piperidin-4-one ...
R. Arulraj, S. Sivakumar, Manpreet Kaur, A. Thiruvalluvar, Jerry P. Jasinski   +4 more
doaj   +1 more source