المؤلفون: Xiaohui Wang, Zhe Huai, Lei Zheng, Meili Liu, Zhaoxi Sun

المصدر: Liquids, Vol 4, Iss 3, Pp 485-504 (2024)

مصطلحات موضوعية: octa acid, host–guest binding, molecular docking, end-point free energy calculation, three-trajectory realization, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-8015/4/3/27; https://doaj.org/toc/2673-8015

URL الوصول: https://doaj.org/article/dd04ca24843d477db7596e7c576a6327

المؤلفون: Amezcua, Martin, Setiadi, Jeffry, Ge, Yunhui, Mobley, David L

المصدر: Journal of Computer-Aided Molecular Design. 36(10)

مصطلحات موضوعية: Macromolecular and Materials Chemistry, Organic Chemistry, Chemical Sciences, Bioengineering, Humans, Ligands, Thermodynamics, Protein Binding, Molecular Dynamics Simulation, Proteins, Retrospective Studies, Pharmaceutical Preparations, Host-guest binding, Free energy, Binding affinity, SAMPL, Blind challenge, Octaacid, Cucurbituril, Host–guest binding, Medicinal and Biomolecular Chemistry, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/6tg9962k
https://escholarship.org/content/qt6tg9962k/qt6tg9962k.pdf

المؤلفون: Xiaohui Wang, Mao Wang, Zhaoxi Sun

المصدر: Liquids, Vol 3, Iss 4, Pp 426-439 (2023)

مصطلحات موضوعية: pillar[n]arenes, host–guest binding, QM/GBSA, implicit solvent, three-trajectory realization, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-8015/3/4/27; https://doaj.org/toc/2673-8015

URL الوصول: https://doaj.org/article/046bf7adf06a425e99bb198f71fd26ff

المؤلفون: Amezcua, Martin, El Khoury, Léa, Mobley, David L

المصدر: Journal of Computer-Aided Molecular Design. 35(1)

مصطلحات موضوعية: Macromolecular and Materials Chemistry, Medicinal and Biomolecular Chemistry, Organic Chemistry, Chemical Sciences, Bioengineering, Computer-Aided Design, Entropy, Humans, Ligands, Macrocyclic Compounds, Molecular Dynamics Simulation, Molecular Structure, Protein Binding, Proteins, Thermodynamics, Host–, guest binding, Free energy, Binding affinity, SAMPL, Blind challenge, OctaAcid, Cyclodextrin, Cucurbituril, Host–guest binding, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/16x557zg

المؤلفون: Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

المصدر: Molecules; Volume 28; Issue 6; Pages: 2767

مصطلحات موضوعية: pillar[ n ]arenes, host–guest binding, force field, dielectric constant, three-trajectory realization

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry; https://dx.doi.org/10.3390/molecules28062767

الاتاحة: https://doi.org/10.3390/molecules28062767

المؤلفون: Shan, Pei‐Hui, Lu, Yun, Yu, Zhi‐chao, Fan, Ying, Zhao, An‐ting, Redshaw, Carl, Tao, Zhu, Xiao, Xin

مصطلحات موضوعية: Cucurbit[8]uril, 4-Chloromethylpyridine Hydrochloride, Host–guest binding, Inclusion complex, Supramolecular self-assembly

Relation: https://hull-repository.worktribe.com/output/4050527; ChemistrySelect; Volume 7; Issue 29

الاتاحة: https://hull-repository.worktribe.com/file/4050527/1/Accepted%20manuscript
https://hull-repository.worktribe.com/output/4050527
https://doi.org/10.1002/slct.202200107

المؤلفون: Zsombor Miskolczy, Mónika Megyesi, László Biczók

المصدر: Molecules; Volume 27; Issue 21; Pages: 7514

مصطلحات موضوعية: thermodynamics, host-guest binding, inclusion complex, self-assembly, macrocycle, fluorescence, calorimetry, drug delivery, alkaloid

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Macromolecular Chemistry; https://dx.doi.org/10.3390/molecules27217514

الاتاحة: https://doi.org/10.3390/molecules27217514

المؤلفون: Osadchuk, Irina, Konrad, Nele, Truong, Khai-Nghi, Rissanen, Kari, Clot, Eric, Aav, Riina, Kananovich, Dzmitry, Borovkov, Victor

المساهمون: University of Jyväskylä (JYU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 2073-8994 ; Symmetry ; https://hal.umontpellier.fr/hal-03190913 ; Symmetry, 2021, 13 (2), pp.275. ⟨10.3390/sym13020275⟩.

مصطلحات موضوعية: porphyrin, guanidine, host-guest binding, chirality, supramolecular chemistry, circular dichroism, DFT, TD-DFT simulation, [CHIM]Chemical Sciences

Relation: hal-03190913; https://hal.umontpellier.fr/hal-03190913; https://hal.umontpellier.fr/hal-03190913/document; https://hal.umontpellier.fr/hal-03190913/file/symmetry-13-00275.pdf

الاتاحة: https://hal.umontpellier.fr/hal-03190913
https://hal.umontpellier.fr/hal-03190913/document
https://hal.umontpellier.fr/hal-03190913/file/symmetry-13-00275.pdf
https://doi.org/10.3390/sym13020275

المؤلفون: Konrad, Nele, Horetski, Matvey, Sihtmäe, Mariliis, Truong, Khai-Nghi, Osadchuk, Irina, Burankova, Tatsiana, Kielmann, Marc, Adamson, Jasper, Kahru, Anne, Rissanen, Kari, Senge, Mathias, Borovkov, Victor, Aav, Riina, Kananovich, Dzmitry

المساهمون: Tallinn University of Technology (TalTech), Belarusian State University, National Institute of Chemical Physics and Biophysics = Keemilise ja bioloogilise füüsika instituut Estonie (NICPB, University of Jyväskylä (JYU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Trinity College Dublin, University of Dublin, This work was supported by the Estonian Research Council grant PUTJD749 (for I.O.) PRG399, (for N.K., R.A., V.B.), PSG400 (for J.A), PRG749 (for M.S.), European Regional Development Fund grants NAMUR+ 2014-2020.4.01.16-0123 (for M.S. and A.K) and TK134 (for A.K., J.A.) and the European Union’s H2020-FETOPEN grant 828779 (INITIO) (for N.K., K.-N.T., K.R., M.K., M.O.S., D.K., R.A., V.B.). M.H. is grateful to the Dora Plus program for financial support of his research stay at Tallinn University of Technology., European Project: 828779,INITIO

المصدر: ISSN: 2227-9040 ; Chemosensors ; https://hal.umontpellier.fr/hal-03426936 ; Chemosensors, 2021, 9 (10), pp.278. ⟨10.3390/chemosensors9100278⟩ ; https://www.mdpi.com/2227-9040/9/10/278.

مصطلحات موضوعية: porphyrin, thiourea, chiral amine, organocatalyst, Takemoto’s catalyst, host–guest binding, chirality, supramolecular chemistry, circular dichroism, toxicity, chiral pollutants, Vibrio fischeri, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [SDV.TOX.ECO]Life Sciences [q-bio]/Toxicology/Ecotoxicology, [SDE.BE]Environmental Sciences/Biodiversity and Ecology

Relation: info:eu-repo/grantAgreement//828779/EU/INnovative chemIcal sensors for enanTioselective detectIon of chiral pOllutants/INITIO

الاتاحة: https://hal.umontpellier.fr/hal-03426936
https://hal.umontpellier.fr/hal-03426936v1/document
https://hal.umontpellier.fr/hal-03426936v1/file/MS395.pdf
https://doi.org/10.3390/chemosensors9100278

المؤلفون: Mirella Mirankó, Mónika Megyesi, Zsombor Miskolczy, Judit Tóth, Tivadar Feczkó, László Biczók

المصدر: Molecules, Vol 26, Iss 7335, p 7335 (2021)

مصطلحات موضوعية: drug delivery, self-assembly, host–guest binding, inclusion complex, spray drying, 4-sulfonatocalix[4]arene, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/26/23/7335; https://doaj.org/toc/1420-3049; https://doaj.org/article/57b7c49876cd4614b9aeed442c1cf4a0

الاتاحة: https://doi.org/10.3390/molecules26237335
https://doaj.org/article/57b7c49876cd4614b9aeed442c1cf4a0

المؤلفون: Konrad, Nele, Meniailava, Darya, Osadchuk, Irina, Adamson, Jasper, Hasan, Mohammed, Clot, Eric, Aav, Riina, Borovkov, Victor, Kananovich, Dzmitry

المساهمون: Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1088-4246.

مصطلحات موضوعية: porphyrin, thiourea, chiral amine, chirality, circular dichroism, host-guest binding, TD-DFT, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-02617498; https://hal.umontpellier.fr/hal-02617498; https://hal.umontpellier.fr/hal-02617498/document; https://hal.umontpellier.fr/hal-02617498/file/kananovich_man.pdf

الاتاحة: https://hal.umontpellier.fr/hal-02617498
https://hal.umontpellier.fr/hal-02617498/document
https://hal.umontpellier.fr/hal-02617498/file/kananovich_man.pdf
https://doi.org/10.1142/S108842461950192X

المؤلفون: Yoko Sakata, 酒田 陽子

المصدر: Bulletin of Japan Society of Coordination Chemistry. 2021, 77:26

المؤلفون: Ustrnul, Lukas, Kaabel, Sandra, Burankova, Tatsiana, Martõnova, Jevgenija, Adamson, Jasper, Konrad, Nele, Burk, Peeter, Borovkov, Victor, Aav, Riina

المصدر: Chemical Communication, 55(96), 14434-14437, (2019-11-16)

مصطلحات موضوعية: hemicucurbituril, macrocycle, chirality, induction of chirality, porphyrin, supramolecular chemistry, host-guest binding, circular dichroism, DFT

Relation: https://zenodo.org/communities/eu; https://doi.org/10.1039/c9cc07150d; oai:zenodo.org:3604301

الاتاحة: https://doi.org/10.1039/c9cc07150d

المؤلفون: Chan, Wai Ning

المصدر: Theses and Dissertations

مصطلحات موضوعية: resorcinarene, cavitand, amino acid, metal ligand, ion exchange chromatography, environmental, contaminant, perrhenate, perfluoroalkyl substance, host-guest binding, Physical Sciences and Mathematics

وصف الملف: application/pdf

Relation: https://scholarsarchive.byu.edu/etd/10065; https://scholarsarchive.byu.edu/context/etd/article/11074/viewcontent/7652729722860620180902_etd.pdf

الاتاحة: https://scholarsarchive.byu.edu/etd/10065
https://scholarsarchive.byu.edu/context/etd/article/11074/viewcontent/7652729722860620180902_etd.pdf

المؤلفون: Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David Mobley

المصدر: Journal of computer-aided molecular design, vol 36, iss 10

مصطلحات موضوعية: Host–guest binding, Medicinal & Biomolecular Chemistry, Proteins, Bioengineering, Octaacid, Molecular Dynamics Simulation, Blind challenge, SAMPL, Ligands, Computer Science Applications, Host-guest binding, Medicinal and Biomolecular Chemistry, Binding affinity, Pharmaceutical Preparations, Theoretical and Computational Chemistry, Drug Discovery, Humans, Thermodynamics, Physical and Theoretical Chemistry, Cucurbituril, Free energy, Protein Binding, Retrospective Studies

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8b73eb2efbd2c259c5f9df4dbe84ecd
https://pubmed.ncbi.nlm.nih.gov/36229622

المؤلفون: Mónika Megyesi, Zsombor Miskolczy, Laszlo Biczok

المصدر: Molecules; Volume 27; Issue 21; Pages: 7514

مصطلحات موضوعية: Alkaloids, Chemistry (miscellaneous), thermodynamics, host-guest binding, inclusion complex, self-assembly, macrocycle, fluorescence, calorimetry, drug delivery, alkaloid, Entropy, Organic Chemistry, Drug Discovery, Berberine Alkaloids, beta-Cyclodextrins, Molecular Medicine, Pharmaceutical Science, Thermodynamics, Physical and Theoretical Chemistry, Analytical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94df5bc658b13049ebad9014d43a4560
https://pubmed.ncbi.nlm.nih.gov/36364339

المؤلفون: Jas Kalayan, Hafiz Saqib Ali, Arghya Chakravorty, Richard H. Henchman, Sam P. de Visser

المصدر: Journal of Computer-Aided Molecular Design

مصطلحات موضوعية: Conformational change, Entropy, Thermodynamics, Electronic structure, Molecular Dynamics Simulation, Ligands, 01 natural sciences, Article, Physical Phenomena, 03 medical and health sciences, Molecular dynamics, 0103 physical sciences, Drug Discovery, Humans, Physical and Theoretical Chemistry, Entropy (energy dispersal), 030304 developmental biology, Free energy methods, Physics, 0303 health sciences, Range (particle radiation), Models, Statistical, 010304 chemical physics, Solvation, Proteins, Covariance, Conformational entropy, Host-guest binding, Computer Science Applications, Models, Chemical, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d9e1c7940ca7cf4c0b06d0291112db4
https://doi.org/10.1007/s10822-021-00406-5

المؤلفون: Dzmitry G. Kananovich, Irina Osadchuk, Nele Konrad, Riina Aav, Victor V. Borovkov, Khai-Nghi Truong, Eric Clot, Kari Rissanen

المساهمون: University of Jyväskylä (JYU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)

المصدر: Symmetry
Symmetry, MDPI, 2021, 13 (2), pp.275. ⟨10.3390/sym13020275⟩
Symmetry, Vol 13, Iss 275, p 275 (2021)
Volume 13
Issue 2

مصطلحات موضوعية: Circular dichroism, Physics and Astronomy (miscellaneous), General Mathematics, Imine, Supramolecular chemistry, chirality, Crystal structure, host-guest binding, 010402 general chemistry, guanidine, 01 natural sciences, DFT, supramolecular chemistry, kemialliset sidokset, chemistry.chemical_compound, supramolekulaarinen kemia, Computer Science (miscellaneous), Molecule, [CHIM]Chemical Sciences, Guanidine, 010405 organic chemistry, lcsh:Mathematics, tiheysfunktionaaliteoria, host–guest binding, lcsh:QA1-939, Porphyrin, 0104 chemical sciences, circular dichroism, Crystallography, TD-DFT simulation, chemistry, Chemistry (miscellaneous), Chirality (chemistry), porphyrin

وصف الملف: application/pdf; fulltext

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86f57aef1adca33f289d24c586f67f08
https://hal.umontpellier.fr/hal-03190913

المؤلفون: Andres Urbina

مصطلحات موضوعية: Analytical spectrometry, Physical properties of materials, Supramolecular chemistry, Colloid and surface chemistry, Solution chemistry, Computational chemistry, Atomic and molecular physics, Hydrophobic aggregation, Host-guest binding, Oil/water interfaces, Raman-MCR, MD simulations, QM-EFP calculations, Structural Chemistry and Spectroscopy, Physical Chemistry of Materials, Molecular Physics

Relation: https://figshare.com/articles/thesis/EXPERIMENTAL_AND_COMPUTATIONAL_STUDIES_OF_HYDROPHOBIC_ASSOCIATION_AND_ION_AFFINITY_FOR_MOLECULAR_OIL_WATER_INTERFACES/19661454

الاتاحة: https://doi.org/10.25394/pgs.19661454.v1

المؤلفون: Kari Rissanen, Anne Kahru, Mathias O. Senge, Dzmitry G. Kananovich, Jasper Adamson, Mariliis Sihtmäe, Khai-Nghi Truong, Marc Kielmann, Irina Osadchuk, Riina Aav, Tatsiana Burankova, Nele Konrad, Victor V. Borovkov, Matvey Horetski

المساهمون: Tallinn University of Technology (TTÜ), Belarusian State University, National Institute of Chemical Physics and Biophysics = Keemilise ja bioloogilise füüsika instituut [Estonie] (NICPB | KBFI), University of Jyväskylä (JYU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Trinity College Dublin, University of Dublin, This work was supported by the Estonian Research Council grant PUTJD749 (for I.O.) PRG399, (for N.K., R.A., V.B.), PSG400 (for J.A), PRG749 (for M.S.), European Regional Development Fund grants NAMUR+ 2014-2020.4.01.16-0123 (for M.S. and A.K) and TK134 (for A.K., J.A.) and the European Union’s H2020-FETOPEN grant 828779 (INITIO) (for N.K., K.-N.T., K.R., M.K., M.O.S., D.K., R.A., V.B.). M.H. is grateful to the Dora Plus program for financial support of his research stay at Tallinn University of Technology., European Project: 828779,INITIO, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)

المصدر: Chemosensors
Chemosensors, 2021, 9 (10), pp.278. ⟨10.3390/chemosensors9100278⟩
Chemosensors, MDPI, 2021, 9 (10), pp.278. ⟨10.3390/chemosensors9100278⟩
Volume 9
Issue 10
Chemosensors, Vol 9, Iss 278, p 278 (2021)

مصطلحات موضوعية: Circular dichroism, Supramolecular chemistry, chirality, monitorointi, Environmental pollution, chiral amine, Vibrio fischeri, QD415-436, 010402 general chemistry, Biochemistry, 01 natural sciences, Medicinal chemistry, supramolecular chemistry, bakteerit, Analytical Chemistry, chemistry.chemical_compound, katalyytit, rikkiyhdisteet, supramolekulaarinen kemia, Moiety, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, thiourea, orgaaniset yhdisteet, chiral pollutants, Trifluoromethyl, 010405 organic chemistry, toxicity, host–guest binding, Porphyrin, 0104 chemical sciences, Takemoto’s catalyst, circular dichroism, ekotoksikologia, chemistry, Thiourea, 13. Climate action, [SDV.TOX.ECO]Life Sciences [q-bio]/Toxicology/Ecotoxicology, [SDE.BE]Environmental Sciences/Biodiversity and Ecology, Chirality (chemistry), porphyrin, organocatalyst

وصف الملف: application/pdf; fulltext

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21aec0eddfaa1359e2d9e5705312551a
https://hal.umontpellier.fr/hal-03426936