المؤلفون: Birkenfeld KR; Department of Physics & Astronomy, Rice University, Houston, Texas 77005, United States., Gandhi TN; Department of Physics & Astronomy, Rice University, Houston, Texas 77005, United States., Simeral ML; Department of Physics & Astronomy, Rice University, Houston, Texas 77005, United States., Hafner JH; Department of Physics & Astronomy, Rice University, Houston, Texas 77005, United States.; Department of Chemistry, Rice University, Houston, Texas 77005, United States.

المصدر: The journal of physical chemistry. A [J Phys Chem A] 2024 Sep 26; Vol. 128 (38), pp. 8002-8008. Date of Electronic Publication: 2024 Sep 03.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE

مواضيع طبية MeSH: Cholesterol*/chemistry , Phospholipids*/chemistry , Molecular Conformation* , Density Functional Theory*, Hydrogen Bonding ; Spectrum Analysis, Raman ; Lipid Bilayers/chemistry

المؤلفون: Gross IP; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil. Electronic address: gross.idejan@gmail.com., Lima AL; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil., Bedogni GR; Pharmaceutical Technical Area, Department of Pharmacy, Faculty of Biochemical and Pharmaceutical Sciences, National University of Rosario, Rosario, Argentina; National Council for Scientific and Technical Research, Godoy Cruz, Argentina., Sa-Barreto L; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil., Gratieri T; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil., Gelfuso GM; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil., Salomon CJ; Pharmaceutical Technical Area, Department of Pharmacy, Faculty of Biochemical and Pharmaceutical Sciences, National University of Rosario, Rosario, Argentina; National Council for Scientific and Technical Research, Godoy Cruz, Argentina. Electronic address: csalomon@fbioyf.unr.edu.ar., Cunha-Filho M; Laboratory of Food, Drug, and Cosmetics (LTMAC), School of Health Sciences, University of Brasilia, 70.910-900 Brasília, DF, Brazil.

المصدر: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2024 Aug 05; Vol. 316, pp. 124346. Date of Electronic Publication: 2024 Apr 26.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: MEDLINE

مواضيع طبية MeSH: Chagas Disease*/drug therapy , Nifurtimox*/chemistry , Molecular Conformation*, Spectrophotometry, Ultraviolet ; Trypanocidal Agents/chemistry ; Models, Molecular ; Density Functional Theory ; Trypanosoma cruzi/drug effects ; Solvents/chemistry

المؤلفون: Anklin C; Bruker BioSpin Corporation, Billerica, Massachusetts, USA., Gil RR; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA.

المصدر: Magnetic resonance in chemistry : MRC [Magn Reson Chem] 2024 Aug; Vol. 62 (8), pp. 599-604. Date of Electronic Publication: 2024 Apr 01.

نوع المنشور: Journal Article; Research Support, U.S. Gov't, Non-P.H.S.

بيانات الدورية: Publisher: Wiley Heyden Country of Publication: England NLM ID: 9882600 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1097-458X (Electronic) Linking ISSN: 07491581 NLM ISO Abbreviation: Magn Reson Chem Subsets: MEDLINE

مواضيع طبية MeSH: Artemisinins*/chemistry , Carbon*/chemistry , Molecular Conformation* , Magnetic Resonance Spectroscopy*, Stereoisomerism

المؤلفون: Lu D; Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China., Chai A; College of Data Sience, Jiaxing University, Jiaxing 314001, China., Hu X; Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China., Zhong P; College of Computer Information and Engineering, Jiangxi Agricultural University, Nanchang 330045, China., Kang N; Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China., Kuang X; Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China., Yang Z; Department of Physics, Jiangxi Agricultural University, Nanchang 330045, China.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2024 Jul 29; Vol. 25 (15). Date of Electronic Publication: 2024 Jul 29.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

مواضيع طبية MeSH: Polyelectrolytes*/chemistry , Molecular Dynamics Simulation* , Salts*/chemistry , Molecular Conformation*, Solutions

المؤلفون: Sobornova VV; G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia., Belov KV; G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia., Krestyaninov MA; G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia., Khodov IA; G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2024 Jul 28; Vol. 25 (15). Date of Electronic Publication: 2024 Jul 28.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

مواضيع طبية MeSH: Anilides*/chemistry , Tosyl Compounds*/chemistry , Solvents*/chemistry , Nitriles*/chemistry , Molecular Conformation* , Hydrogen Bonding* , Magnetic Resonance Spectroscopy*/methods, Quantum Theory ; Models, Molecular ; Solutions

المؤلفون: Qin Z; Guangxi Key Laboratory of Chemistry and Engineering of Forest Products, Guangxi Minzu University, Nanning 530006, China.; College of Intelligent Metallurgy, Guangxi Modern Polytechnic College, Hechi 473000, China., Gu Y; School of Environment and Life Science, Nanning Normal University, Nanning 530001, China., Young D; Glasgow College UESTC, University of Electronic Science and Technology of China, Chengdu 611731, China., Hu F; Guangxi Key Laboratory of Chemistry and Engineering of Forest Products, Guangxi Minzu University, Nanning 530006, China., Luo Z; Guangxi Key Laboratory of Urban Water Environment, College of Chemistry & Environment Engineering, Baise University, Baise 533000, China.

المصدر: Molecules (Basel, Switzerland) [Molecules] 2024 Jun 19; Vol. 29 (12). Date of Electronic Publication: 2024 Jun 19.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

مواضيع طبية MeSH: Cyclobutanes*/chemistry , Cyclobutanes*/pharmacology , Cyclobutanes*/chemical synthesis , Molecular Conformation* , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemistry , Antineoplastic Agents*/chemical synthesis, Humans ; Stereoisomerism ; Cell Line, Tumor ; HeLa Cells ; Hep G2 Cells ; Isomerism

المؤلفون: Krivoshchapov NV; N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow 119991, Russian Federation., Medvedev MG; N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow 119991, Russian Federation.

المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2024 Jun 10; Vol. 64 (11), pp. 4542-4552. Date of Electronic Publication: 2024 May 22.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

مواضيع طبية MeSH: Monte Carlo Method* , Molecular Conformation* , Molecular Docking Simulation* , Algorithms*, Biomechanical Phenomena ; Pharmaceutical Preparations/chemistry ; Ligands

المؤلفون: Tampellini N; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06511, USA., Mercado BQ; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06511, USA., Miller SJ; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, CT 06511, USA.

المصدر: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 May 28; Vol. 30 (30), pp. e202401109. Date of Electronic Publication: 2024 Apr 11.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765 (Electronic) Linking ISSN: 09476539 NLM ISO Abbreviation: Chemistry Subsets: MEDLINE

مواضيع طبية MeSH: Hydrogen Bonding* , Molecular Conformation*, Catalysis ; Stereoisomerism ; Quinazolinones/chemistry ; Guanidine/chemistry ; Peptides/chemistry ; Models, Molecular ; Agammaglobulinaemia Tyrosine Kinase/antagonists & inhibitors ; Agammaglobulinaemia Tyrosine Kinase/chemistry ; Agammaglobulinaemia Tyrosine Kinase/metabolism

المؤلفون: Xiang W; Lingang Laboratory, Shanghai 200031, China., Zhong F; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China.; Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, School of Pharmacy, Fujian Medical University, Fuzhou 350122, China., Ni L; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; Nanjing University of Chinese Medicine, 138 Xianlin Road, Nanjing 210023, China., Zheng M; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China.; Nanjing University of Chinese Medicine, 138 Xianlin Road, Nanjing 210023, China., Li X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China., Shi Q; Lingang Laboratory, Shanghai 200031, China., Wang D; Lingang Laboratory, Shanghai 200031, China.

المصدر: Briefings in bioinformatics [Brief Bioinform] 2024 May 23; Vol. 25 (4).

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN: 1477-4054 (Electronic) Linking ISSN: 14675463 NLM ISO Abbreviation: Brief Bioinform Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Conformation*, Models, Molecular ; Drug Design ; Deep Learning ; Drug Discovery ; Algorithms

المؤلفون: Georgiou N; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece., Karta D; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece., Cheilari A; Department of Pharmacognosy and Natural Products Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece., Merzel F; Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia., Tzeli D; Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.; Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., 11635 Athens, Greece., Vassiliou S; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece., Mavromoustakos T; Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.

المصدر: Molecules (Basel, Switzerland) [Molecules] 2024 May 23; Vol. 29 (11). Date of Electronic Publication: 2024 May 23.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

مواضيع طبية MeSH: Molecular Docking Simulation* , Molecular Conformation* , Thiazolidines*/chemistry , Thiazolidines*/chemical synthesis, Isomerism ; Animals ; Acetylcholinesterase/chemistry ; Acetylcholinesterase/metabolism ; Zebrafish ; Magnetic Resonance Spectroscopy ; Janus Kinase 3/antagonists & inhibitors ; Janus Kinase 3/metabolism ; Janus Kinase 3/chemistry ; Molecular Structure