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

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: Liu, Xiao^{Aff1, IDs1082202200487w_cor1}, Zheng, Lei, Cong, Yalong, Gong, Zhihao^{Aff4, Aff5}, Yin, Zhixiang, Zhang, John Z. H.^{Aff2, Aff3, Aff6, Aff7, IDs1082202200487w_cor6}, Liu, Zhirong, Sun, Zhaoxi^{Aff8, IDs1082202200487w_cor8}

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 36(12):879-894

المؤلفون: Liu, Xiao^{Aff1, IDs10822022004750_cor1}, Zheng, Lei, Qin, Chu, Zhang, John Z. H.^{Aff2, Aff3, Aff4, Aff5}, Sun, Zhaoxi^{Aff6, IDs10822022004750_cor5}

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 36(10):735-752

المؤلفون: Hudson, Phillip S.^{Aff1, IDs10822022004438_cor1}, Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 36(4):263-277

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المؤلفون: Ali, Hafiz Saqib^{Aff1, Aff2}, Chakravorty, Arghya, Kalayan, Jas^{Aff1, Aff2}, de Visser, Samuel P.^{Aff1, Aff3}, Henchman, Richard H.^{Aff1, Aff2, Aff5}

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 35(8):911-921

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

المصدر: Molecules, Vol 28, Iss 6, p 2767 (2023)

مصطلحات موضوعية: pillar[n]arenes, host–guest binding, force field, dielectric constant, three-trajectory realization, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/28/6/2767; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/13faab3f55924a6882e75cddb4c1ec39