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Agricola

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Agricola

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Effects of All-Atom and Coarse-Grained Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of a Tau K18 Monomer.

• Authors : He, Xibing; Man, Viet Hoang; Gao, Jie

• Source: Journal of Chemical Information & Modeling; 12/9/2024, Vol. 64 Issue 23, p8880-8891, 12p

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Agricola

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Agricola

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Agricola

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Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5‑(Adamantan-1-yl)-4-butyl-2,4-dihydro‑...

• Authors : Al-Wahaibi, Lamya H.; El-Emam, Ali A.; S. M. Abdelbaky, Mohammed

• Source: ACS Omega; 6/18/2024, Vol. 9 Issue 24, p26651-26672, 22p

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Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential.

• Authors : Tkaczyk, Sara; Karwounopoulos, Johannes; Schöller, Andreas

• Source: Journal of Chemical Theory & Computation; 4/9/2024, Vol. 20 Issue 7, p2719-2728, 10p

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Unveiling the Photoactivation Mechanism of BLUF Photoreceptor Protein through Hybrid Quantum Mechanics/Molecular Mechanics Free-Energy Calculation.

• Authors : Taguchi M; Institute for Quantum Life Science, National Institutes for Quantum Science and Technology, Chiba 263-8555, Japan.; Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.

• Source: ACS physical chemistry Au [ACS Phys Chem Au] 2024 Oct 29; Vol. 4 (6), pp. 647-659. Date of Electronic Publication: 2024 Oct 29 (Print Publication: 2024).Publisher: American Chemical Society Country of Publication: United States NLM ID: 9918300980006676 Publication Model: eCollection Cited Medium:

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Molecular mechanics studies of factors affecting overall rate in cascade reactions: Multi-enzyme colocalization and environment.

• Authors : Kaushik S; Department of Chemistry, University of California Riverside, Riverside, California, USA.; Hung TI

Subjects: Molecular Dynamics Simulation*; Acetyltransferases/Acetyltransferases/Acetyltransferases/metabolism ; Acetyltransferases/Acetyltransferases/Acetyltransferases/chemistry

• Source: Protein science : a publication of the Protein Society [Protein Sci] 2024 Oct; Vol. 33 (10), pp. e5175.Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet

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