Results 331 to 340 of about 1,994,057 (402)
Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis. [PDF]
Front ChemAzme E +10 more
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Molecular Dynamics Simulation of Zeolite-Assisted Pyrolysis of Polystyrene: Material Selection and Mechanistic Insights. [PDF]
Ind Eng Chem ResMa SM, Zou C, Bakshi BR, Lin LC.
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Alendronate repositioning as potential anti-parasitic agent targeting Trichinella spiralis inorganic pyrophosphatase, in vitro supported molecular docking and molecular dynamics simulation study. [PDF]
BMC ChemHanafy MA +3 more
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Molecular Dynamics Simulation of Proteins
Methods in molecular biology, 2019Molecular dynamics simulations allow the conformational motion of a molecule such as a protein to be followed over time at atomic-level detail. Several choices need to be made prior to running a simulation, including the software, which molecules to include in the simulation, and the force field used to describe their behavior. Guidance on making these
Thomas A. Collier +4 more
openaire +4 more sources
2015
This section provides a compact description of the basics of MD simulation. It only covers topics that are required to understand MD simulation in process engineering, i.e. in particular molecular modeling, the computation of potentials and forces, as well as the efficient identification of neighboring molecules.
Martin Horsch +3 more
openaire +3 more sources
This section provides a compact description of the basics of MD simulation. It only covers topics that are required to understand MD simulation in process engineering, i.e. in particular molecular modeling, the computation of potentials and forces, as well as the efficient identification of neighboring molecules.
Martin Horsch +3 more
openaire +3 more sources
Application of molecular dynamics simulation in biomedicine
Chemical Biology and Drug Design, 2022Molecular dynamics (MD) simulation has been widely used in the field of biomedicine to study the conformational transition of proteins caused by mutation or ligand binding/unbinding.
Xiaodong Wu, Li-Yan Xu, E. Li, Geng Dong
semanticscholar +1 more source
Molecular dynamics simulations
Current Opinion in Structural Biology, 2002Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible.
Chris Oostenbrink +2 more
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Physical Review B (Condensed Matter), 1994
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact ...
G. Kresse, J. Hafner
semanticscholar +1 more source
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states, (b) exact ...
G. Kresse, J. Hafner
semanticscholar +1 more source
Constant pressure molecular dynamics simulation: The Langevin piston method
, 1995A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom
S. Feller +3 more
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