Peridynamics as an Upscaling of Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Peridynamics as an Upscaling of Molecular Dynamics
Peridynamics is a formulation of continuum mechanics based on integral equations. It is a nonlocal model, accounting for the effects of long-range forces. Correspondingly, classical molecular dynamics is also a nonlocal model. Peridynamics and molecular dynamics have similar discrete computational structures, as peridynamics computes the force on a particle by summing the forces from surroundin...
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A comprehensive study of HSA interaction with TMP using molecular docking and molecular dynamics methods: as an appropriate tool for drug delivery systems
Background: Human serum albumin (HSA) is one of the most prominent protein in human blood. Trimethoprim (TMP) is an efficient antibiotic drug for treatment of pneumocystis pneumonia (PCP). Patients with HIV/AIDS and cancer are extremely affected by the disease due to immune system deficiency. Objective: The aim of this study is to evaluate the molecular dynamics simulation (MD) of HSA with TMP...
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ژورنال
عنوان ژورنال: Multiscale Modeling & Simulation
سال: 2009
ISSN: 1540-3459,1540-3467
DOI: 10.1137/09074807x