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Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

• Authors : Basciu, Andrea; Malloci, Giuliano; Pietrucci, Fabio ...

Subjects: Chemistry(all); Protein Conformation; General Chemical Engineering

• Source: Journal of Chemical Information and ModelingJournal of Chemical Information and Modeling, American Chemical Society, 2019, 59 (4), pp.1515-1528. ⟨10.1021/acs.jcim.8b00730⟩Journal of

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A Comparative Study of the Structural Dynamics of Four Terminal Uridylyl Transferases

• Authors : Rommie E. Amaro; Kevin Cheng; Özlem Demir

Subjects: 0301 basic medicine; Functional role; terminal uridylyl transferases

• Source: Genes, vol 8, iss 6Genes, Vol 8, Iss 6, p 166 (2017)Genes; Volume 8; Issue 6; Pages: 166Genes

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Enhanced Amino Acid Selection in Fully Evolved Tryptophanyl-tRNA Synthetase, Relative to Its Urzyme, Requires Domain Motion Sensed by the D1 Switch, a Remote Dynamic Packing Motif

• Authors : Charles W. Carter; Violetta Weinreb; Srinivas Niranj Chandrasekaran ...

Subjects: Pocket Volume; Conformational change; Stereochemistry

• Source: Journal of Biological ChemistryJournal of Biological Chemistry, 2014, 289 (7), pp.4367-4376. ⟨10.1074/jbc.M113.538660⟩

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Improving the Modeling of Extracellular Ligand Binding Pockets in RosettaGPCR for Conformational Selection

• Authors : Fabian Liessmann; Georg Künze; Jens Meiler

Subjects: homology modeling; Rosetta; RosettaGPCR

• Source: International Journal of Molecular Sciences, Vol 24, Iss 9, p 7788 (2023)

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Role of substrate recognition in modulating strigolactone receptor selectivity in witchweed

• Authors : David C. Nelson; Diwakar Shukla; Jiming Chen

Subjects: Striga hermonthica; Molecular model; Strigolactone

• Source: The Journal of Biological Chemistry

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Structural Features and Ligand Selectivity for 10 Intermediates in the Activation Process of β2-Adrenergic Receptor

• Authors : Tao Liang; Chuan Li; Xuemei Pu

Subjects: 0301 basic medicine; Work (thermodynamics); Virtual screening

• Source: ACS Omega, Vol 2, Iss 12, Pp 8557-8567 (2017)ACS Omega

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Efficient synthesis of bepotastine and cloperastine intermediates using engineered alcohol dehydrogenase with a hydrophobic pocket

• Authors : Xiaojing Wang; Guixiang Shi; Xinai Yin

Subjects: biology; Pyridines; Alcohol Dehydrogenase

• Source: Applied Microbiology and Biotechnology. 105:5873-5882

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Mechanistic analysis of A46V, H57Y, and D129N in pyrazinamidase associated with pyrazinamide resistance

• Authors : Sathishkumar Chinnasamy; Muhammad Irfan; Zhilei Cui

Subjects: 0106 biological sciences; 0301 basic medicine; Mutant

• Source: Saudi Journal of Biological SciencesSaudi Journal of Biological Sciences, Vol 27, Iss 11, Pp 3150-3156 (2020)

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Numerical and Computational Solutions for Biochemical Kinetics, Druggability, and Simulation

• Authors : Votapka, Lane William

Subjects: Chemistry; Bioinformatics; Biophysics

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Unveiling the Effect of Low pH on the SARS-CoV-2 Main Protease by Molecular Dynamics Simulations

• Authors : Francesc Mas; Miroslava Nedyalkova; Haruna L Barazorda-Ccahuana

Subjects: SARS-CoV-2 Mpro; Polymers and Plastics; Stereochemistry

• Source: PolymersVolume 13Issue 21Polymers, Vol 13, Iss 3823, p 3823 (2021)Dipòsit Digital de la UBUniversidad de Barcelona

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