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Intermolecular interactions in G protein-coupled receptor allosteric sites at the membrane interface from molecular dynamics simulations and quantum chemical calculations

• Authors : Ding, Tianyi; Karlov, Dmitry S.; Pino-Angeles, Almudena

Subjects: Allosteric Regulation; Allosteric Site; Amides

• Source: Ding , T , Karlov , D S , Pino-Angeles , A & Tikhonova , I G 2022 , ' Intermolecular interactions in G protein-coupled receptor allosteric sites at the membrane interface from

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Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations

• Authors : Troncoso, Javier F.; Aguado-Puente, Pablo; Kohanoff, Jorge

Subjects: /dk/atira/pure/subjectarea/asjc/2500/2500; name=General Materials Science; /dk/atira/pure/subjectarea/asjc/3100/3104

• Source: Troncoso , J F , Aguado-Puente , P & Kohanoff , J 2019 , ' Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular

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Ice formation on kaolinite: Insights from molecular dynamics simulations

• Authors : Sosso, Gabriele C.; Tribello, Gareth; Zen, Andrea

• Source: Sosso , G C , Tribello , G , Zen , A , Pedevilla , P & Michaelides , A 2016 , ' Ice formation on kaolinite: Insights from molecular

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Interactions between pyrazole derived enantiomers and Chiralcel OJ: Prediction of enantiomer absolute configurations and elution order by molecular dynamics simulations

• Authors : Hu, Gui-Xiang; Huang, Meilan; Luo, Chengcai

• Source: Hu , G-X , Huang , M , Luo , C , Wang , Q & Zou , J 2016 , ' Interactions between pyrazole derived enantiomers and Chiralcel OJ: Prediction of enantiomer absolute configurations and elution order by

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Using sketch-map coordinates to analyze and bias molecular dynamics simulations

• Authors : Tribello, Gareth A.; Ceriotti, Michele; Parrinello, Michele

• Source: Tribello , G A , Ceriotti , M & Parrinello , M 2012 , ' Using sketch-map coordinates to analyze and bias molecular dynamics

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DeePMD-kit v2: a software package for deep potential models

• Authors : Zeng, Jinzhe; Zhang, Duo; Lu, Denghui

Subjects: /dk/atira/pure/subjectarea/asjc/3100/3100; name=General Physics and Astronomy; /dk/atira/pure/subjectarea/asjc/1600/1606

• Source: Zeng , J , Zhang , D , Lu , D , Mo , P , Li , Z , Chen , Y , Rynik , M , Huang , L , Li , Z , Shi , S , Wang , Y , Ye , H , Tuo , P , Yang , J , Ding , Y , Li , Y , Tisi , D , Zeng , Q , Bao , H , Xia

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A systems biology approach reveals the endocrine disrupting potential of Aflatoxin B1

• Authors : Verga, Jacopo U.; Padovano, Costanzo; da Silveira, Willian A.

Subjects: /dk/atira/pure/sustainabledevelopmentgoals/good_health_and_well_being; name=SDG 3 - Good Health and Well-being

• Source: Verga , J U , Padovano , C , da Silveira , W A , Starr Hazard , E , Nugent , A P , Elliott , C T , Carnevali , O , Galeazzi , R & Hardiman , G 2023 , ' A systems biology approach reveals the endocrine

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Origin of the enantioselectivity of alcohol dehydrogenase

• Authors : Zhou, Jiahui; Han, Tao; Ahmad, Shahbaz

Subjects: /dk/atira/pure/subjectarea/asjc/3100/3100; name=General Physics and Astronomy; /dk/atira/pure/subjectarea/asjc/1600/1606

• Source: Zhou , J , Han , T , Ahmad , S , Quinn , D , Moody , T , Wu , Q & Huang , M 2023 , ' Origin of the enantioselectivity of alcohol dehydrogenase ' , Physical Chemistry Chemical Physics , vol. 25 , no.

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Competing nuclear quantum effects and hydrogen-bond jumps in hydrated kaolinite

• Authors : Kurapothula, Pawan K. J.; Shepherd, Sam; Wilkins, David M.

Subjects: General Materials Science; Physical and Theoretical Chemistry

• Source: Kurapothula , P K J , Shepherd , S & Wilkins , D M 2023 , ' Competing nuclear quantum effects and hydrogen-bond jumps in hydrated kaolinite ' , Journal of Physical Chemistry Letters , vol. 14 , no. 6

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Stabilizing mechanisms of β-lactoglobulin in amorphous solid dispersions of indomethacin

• Authors : Kabedev, Aleksei; Zhuo, Xuezhi; Leng, Donglei

Subjects: Drug Discovery; Pharmaceutical Science; Molecular Medicine

• Source: Kabedev , A , Zhuo , X , Leng , D , Foderà , V , Zhao , M , Larsson , P , Bergström , C A S & Löbmann , K 2022 , ' Stabilizing mechanisms of β-lactoglobulin in amorphous solid dispersions of

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