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1. Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations

   Identifying bioactive conformations of small molecules is an essential process for virtual screening applications relying on three-dimensional...

   Benoit Baillif, Jason Cole, ... Andreas Bender in Journal of Cheminformatics

   Article Open access 21 December 2023
   

2. Conformations of Cycloalkanes

   Cycloalkanes, as we know, are cyclic compounds and contain carbon-carbon single bonds as in the case of alkanes. Examples include cyclopropane...

   V. K. Ahluwalia, Renu Aggarwal in Alicyclic Chemistry

   Chapter 2023
   

3. Polymer chain conformations in hybrid composites of UHMWPE incorporated by GNP/MWCNT

   A great many of important physical/chemical properties, containing thermal behavior and dynamic properties, are determined by polymer chain...

   Chenchao Fu, Run Zhang, ... **aonong Chen in Journal of Polymer Research

   Article 30 May 2023
   

4. Chromophore carbonyl twisting in fluorescent biosensors encodes direct readout of protein conformations with multicolor switching

   Fluorescent labeling of proteins is a powerful tool for probing structure-function relationships with many biosensing applications. Structure-based...

   Malin J. Allert, Shivesh Kumar, ... Homme W. Hellinga in Communications Chemistry

   Article Open access 19 August 2023
   

5. Self-assembled Conformations of a Core-shell Comb-like Chain with Adjustable Architectural Parameters

   Combining Brownian dynamics simulations and self-consistent field theory, we demonstrate that the architectural parameters of core-shell comb-like...

   Huan-Li Qi, Heng-Wei Zhou, ... Ming-Ming Ding in Chinese Journal of Polymer Science

   Article 10 June 2023

6. Stickier G-protein conformations

   Mikel Garcia-Marcos in Nature Chemical Biology

   Article 16 January 2023
   

7. Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation

   This work presents the study of the conformations of {[Choline][Chloride]:Phenol} ratio [1:2] and {[Choline][Chloride]:Glycolic acid} ratio [1:1]...

   Thomas Di Pietro, Laetitia Cesari, Fabrice Mutelet in Structural Chemistry

   Article 16 March 2023
   

8. Exploring binding positions and backbone conformations of peptide ligands of proteins with a backbone-centred statistical energy function

   When designing peptide ligands based on the structure of a protein receptor, it can be very useful to narrow down the possible binding positions and...

   Lu Zhang, Haiyan Liu in Journal of Computer-Aided Molecular Design

   Article 27 July 2023
   

9. Contributions of conformations, vibronic coupling, and hydration to photoexcitation of coumarin 334 in aqueous solution

   Vibronic coupling and hydrogen bonding with solvent were taken into account when analyzing the absorption of coumarin C334 in water. Both syn and anti ...

   Evgeniy S. Savenko, Victor V. Kostjukov in Chemical Papers

   Article 13 July 2022
   

10. Polymer Catalyst with Double "Zipper" Conformations for Formatting Catalytic Substrate-Sieving Ability

    This study is aimed at booming intelligent catalysts, suggesting a bio-inspired polymer catalyst with catalytic substrate-sieving ability. By...

    Ziwen Zhang, Yuan Zhang, ... Songjun Li in Journal of Inorganic and Organometallic Polymers and Materials

    Article 04 June 2022
    

11. Conformations of hydrogenated ring-opened poly(norbornene)s in dilute solution

    The characteristic ratios C _∞ of syndiotactic, isotactic, and atactic hydrogenated ring-opened poly(norbornene)s, H-poly(NB)s, were determined in...

    Yuki Nakama, Satoshi Natori, ... Takahiro Sato in Polymer Journal

    Article 19 December 2023
    

12. MOLECULAR CONFORMATIONS AND CRYSTAL STRUCTURES OF 1,3- DITHIOCINES, 1,2,3-TRITHIOCINES, AND 1,2,3-TRITHIEPINES WITH CONDENSED PLANAR FRAGMENTS

    Abstract

    Molecular and crystal structures of the following three cyclic compounds with condensed naphthyl fragments are studied: crystals of...

    I. A. Litvinov in Journal of Structural Chemistry

    Article 01 August 2022
    

13. Rearrangement of the Conformations of Polyampholitic Macromolecules on the Surface of a Charged Spherical Metal Nanoparticle in an Alternating Electric Field: Molecular Dynamic Simulation

    Abstract

    The rearrangement of the conformational structure of polyampholytic polypeptides on the surface of a charged spherical gold nanoparticle with...

    N. Yu. Kruchinin in Russian Journal of Physical Chemistry A

    Article 10 December 2023
    

14. Structures and Magnetic Properties of Binuclear Co(II) and Dy(III) Complexes with Cis-1,3-Dibenzyl-2-Imidazolidone-4,5-Dicarboxylic Acid of Variable Conformations

    Two new complexes [Co ₂ (bia) ₂ (2,2′-bpy) ₂ ] ( 1 ) and [Dy ₄ (bia) ₆ (2,2′-bpy) ₂ (H ₂ O) ₂ ]·8H ₂ O ( 2 ) (H ₂ bia = cis-1,3-dibenzyl-2-imidazolidone-4,5-dicarboxylic...

    Cen-Huai Ma, Chuan-Yi Pan, ... Sheng Hu in Journal of Cluster Science

    Article 19 March 2022
    

15. Molecular Hydrodynamics and Conformations of Poly(methacryloylamino galactose) in Aqueous Solutions

    Abstract

    Poly(methacryloylamino galactose) is synthesized, and the hydrodynamic characteristics of its macromolecules in aqueous solutions are studied...

    O. A. Dommes, O. V. Okatova, ... G. M. Pavlov in Polymer Science, Series A

    Article 19 February 2022
    

16. Low Energy Conformations for Endogenous Mu-Receptor-Specific Peptides

    We have computed the low energy minima for the two endomorphin peptides, N-acetyl-Tyr-Pro-Trp-Phe-NHCH ₃ (endomorphin 1) and Tyr-Pro-Phe-Phe-NHCH ₃ ...

    Bo Lin, Robert P. Carty, Matthew R. Pincus in The Protein Journal

    Article 25 May 2020
    

17. Conformational analyses of collagen-like Co -Glycine/L-proline oligopeptides by quantum chemical calculation (QCC): Sequence effects on conformations and intra-molecular hydrogen bonds

    The sequence effects on the conformations and intra-molecular hydrogen bonds (NH···OC: H-bond) of collagen-like co -peptides (single chains) were...

    Minoru Kobayashi, Jae Ho Sim, Hisaya Sato in Polymer Bulletin

    Article 21 July 2021
    

18. Specific β-glucans in chain conformations and their biological functions

    The structures and functions of polysaccharides are not fully understood by the scientific community due to their complexity and the limitations of...

    Huanhuan Chen, Ningyue Liu, ... **aojuan Xu in Polymer Journal

    Article 08 January 2022
    

19. Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers

    Hydroxybenzophenone (HBP) molecules have their applications in commercial sunscreens as an UV chromophore because of their photostability and lack of...

    Adebayo A. Adeniyi, Jeanet Conradie in Structural Chemistry

    Article 07 January 2021
    

20. Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces

    The recalcitrance of plant cell wall lignocellulosic biomass to deconstruction is a major hurdle to sustainable biofuel/bioproduct economy. A...

    Madhulika Gupta, Paul Dupree, ... Jeremy C. Smith in Cellulose

    Article 06 November 2023