The dataset contains the output data of the numerical model and the source code for processing the data. 1 Model validation The simulation time period covers 1996 to 2010 CE for H1, 1986 t

NIAID Data Ecosystem30

Role of Enzyme Flexibility in Ligand Access and Egress to Active Site: Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4

动力学模拟

配体通道机制

Although the majority of enzymes have buried active sites, very little is known about the energetics and mechanisms associated with substrate and product channeling in and out. Gaining direct informat

NIAID Data Ecosystem10

Analytical Evaluation of Generalized Predictive Control Algorithms Using a Full Vehicle Multi-Body Dynamics Model For Mobility Enhancement

振动控制

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ABSTRACT: This paper discusses research conducted by the U.S. Army Research Laboratory (ARL) - Vehicle Technology Directorate (VTD) on advanced suspension control. ARL-VTD has conducted research on ad

DataCite Commons2020-09-04 更新40

How the nature of the promoter -Ga vs. Zn- shapes copper-based CO2 hydrogenation catalyst structures evaluated via metadynamics

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Dataset from our paper "How the nature of the promoter -Ga vs. Zn- shapes copper-based CO2 hydrogenation catalyst structures evaluated via metadynamics". They correspond to the textual output CP2K fil

Zenodo2026-02-18 更新20

8_Amplitudes of M2 and M4 in the ideal model

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