Results 31 to 40 of about 176,064 (165)
Molecular Dynamics Simulation of Prewetting [PDF]
The Journal of Physical Chemistry C, 2007 Large-scale molecular dynamics simulations are used to determine the phase diagram of a Lennard-Jones system with and without prewetting. The simulations show that the normal condensation in the homogeneous bulk system, in the case of an attractive solid surface, is extended with a single first-order prewetting phase transition to a fluid layer of a ...
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Molecular dynamics simulations of detonation instability [PDF]
Physical Review E, 2008 7 pages, 6 figures. Submitted to Phys. Rev. E Minor edits.
Heim, Andrew J. +3 more
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Electrostatic screening in molecular dynamics simulations [PDF]
"Protein Engineering, Design and Selection", 1991 The screened Coulombic potential has been shown to describe satisfactorily equilibrium properties like pK shifts, the effects of charged groups on redox potentials and binding constants of metal ions. To test how well the screening of the electrostatic potential describes the dynamical trajectory of a macromolecular system, a series of comparative ...
Solmajer T, Mehler EL
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Molecular dynamics simulation of multi-pass nano-grinding process
MATEC Web of Conferences, 2018 Grinding involves the use of a large number of micrometric abrasive grains in order to remove material from workpiece surface efficiently and finally render a high quality surface. More specifically, grinding in the nano-metric level serves for attaining
Karkalos Nikolaos E. +1 more
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Applications of Molecular Dynamics Simulation in Protein Study
Membranes, 2022 Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study protein structure-related questions. Starting from the early simulation study on the photoisomerization in rhodopsin in 1976, MD Simulations has been used to study ...
Siddharth Sinha +2 more
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Molecular dynamics simulations of weak detonations [PDF]
Physical Review E, 2011 38 pages, 20 figures.
Am-Shallem, Morag +3 more
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International Journal of Nanomedicine, 2015 Hsin-Chieh Tang,1 Yu-Chian Chen1–3 1Department of Biomedical Informatics, Asia University, Taichung, Taiwan; 2Human Genetic Center, Department of Medical Research, 3Research Center for Chinese Medicine and Acupuncture, China Medical University ...
Tang HC, Chen YC
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Digital quantum simulation of molecular dynamics and control
Physical Review Research, 2021 Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials applications ...
Alicia B. Magann +3 more
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Pharmaceuticals, 2023 Novel analogs of quinoline and isoindoline containing various heterocycles, such as tetrazole, triazole, pyrazole, and pyridine, were synthesized and characterized using FT-IR, NMR, and mass spectroscopy, and their antioxidant and antidiabetic activities
Mohammed Al-Ghorbani +3 more
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MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS
TASK Quarterly, 2001 A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers.
MICHAŁ BANASZAK
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