Results 81 to 90 of about 3,978,643 (305)

Conformation-Induced Dynamical Heterogeneity of Water in the Solvation Shell of Zwitterionic γ‑Aminobutyric Acid

, 2019
The structure and dynamics of water molecules around the carboxylate and amino groups of γ-aminobutyric acid (GABA), a primary neurotransmitter in mammals, are investigated by means of ab initio molecular dynamics simulation.
Amalendu Chandra, Bikramjit Sharma, Amalendu Chandra (1570213), Bikramjit Sharma (1476895)   +3 more
core   +1 more source

Double helical conformation and extreme rigidity in a rodlike polyelectrolyte [PDF]

, 2019
The ubiquitous biomacromolecule DNA has an axial rigidity persistence length of similar to 50 nm, driven by its elegant double helical structure. While double and multiple helix structures appear widely in nature, only rarely are these found in synthetic
Ensing, B., He, Y., Wang, Ying, Madsen, L.A., Moore, Robert Bowen, Fahs, Gregory B., Qiao, R., ten Brinck, Stephanie, Ensing, Bernd, Hegde, Maruti, Gao, J., Dingemans, Theo J., Yu, Z., Hegde, M., Yu, Zhou, Zanelotti, Curt J., Qiao, Rui, Slebodnick, Carla, Madsen, Louis A., Fahs, G.B., Slebodnick, C., Dingemans, T.J., Gao, Jianwei, He, Yadong, Zanelotti, C.J., ten Brinck, S., Wang, Y., Moore, R.B.   +27 more
core   +2 more sources

Research Progress on Conformational Polymorphism of Flexible Chain Molecules: Solid-State Structures, Regulation Strategies, and Functional Correlations

Pharmaceutical Fronts
This review aims to elucidate the mechanisms underlying conformational changes of drug molecules during crystallization and to investigate how these changes affect the physicochemical properties and biological characteristics of pharmaceuticals.
Gang Li, Hanbin Shan, Jiawei Hou, Jingming Yang, Yayi Hu, Hongjuan Pan, Hongbo Wang, Jialiang Zhong   +7 more
doaj   +1 more source

Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring.
Sannyele Alcantara Emiliano, Sheyla Welma Duarte Silva, Mariano Alves Pereira, Valeria R.dos Santos Malta, Tatiane Luciano Balliano   +4 more
doaj   +1 more source

Crystal structures of the recreational drug N-(4-methoxyphenyl)piperazine (MeOPP) and three of its salts

Acta Crystallographica Section E: Crystallographic Communications, 2020
Crystal structures are reported for N-(4-methoxyphenyl)piperazine (MeOPP), (I), and for its 3,5-dinitrobenzoate, 2,4,6-trinitrophenolate (picrate) and 4-aminobenzoate salts, (II)–(IV), the last of which crystallizes as a monohydrate. In MeOPP, C11H16N2O,
Haruvegowda Kiran Kumar, Hemmige S. Yathirajan, Chayanna Harish Chinthal, Sabine Foro, Christopher Glidewell   +4 more
doaj   +1 more source

Design and analysis strategies for robust microbiome ageing research

FEBS Letters, EarlyView.
The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +1 more source

Molecular modeling of an antigenic complex between a viral peptide and a class I major histocompatibility glycoprotein [PDF]

, 1992
Computer simulation of the conformations of short antigenic peptides (&lo residues) either free or bound to their receptor, the major histocompatibility complex (MHC)- encoded glycoprotein H-2 Ld, was employed to explain experimentally determined ...
Reddehase, Matthias J., Rognan, Didier, Koszinowski, Ulrich H., Folkers, Gerd, Gerd Folkers, Didier Rognan, Matthias J. Reddehase, Ulrich H. Koszinowski   +7 more
core   +1 more source

molecular conformation

, 2014
Citation: 'molecular conformation' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.M03984 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

Structure and heterogeneity of gliadin: A hydrodynamic evaluation [PDF]

, 2009
A study of the heterogeneity and conformation in solution [in 70% (v/v) aq. ethanol] of gliadin proteins from wheat was undertaken based upon sedimentation velocity in the analytical ultracentrifuge, analysis of the distribution coefficients and ...
Adams, G. G., Kok, M. S., Ang, S., Morris, Gordon, Tatham, A. S., Morris, G. A., Shewry, P. R., Kök, M. S., Rowe, A. J., Kogulanathan, J., Harding, S. E., Shewry, Peter   +11 more
core   +1 more source