(1994) Molecular Dynamics Simulation of a DNA Binding Protein Free and in Complex with DNA, in “Computational Approaches to Supramolecular Chemistry” (Ed. G. Wipff), NATO ASI Series, Kluwer, Dordrecht, pp 441–456Eriksson, M., T. Hard, and L. Nilsson. 1994. Molecular dynamics simulation...
In this work, the binding mechanism of new Polyketide Synthase 13 (Pks13) inhibitors has been studied through molecular dynamics simulation and free energy calculations. The drug Tam1 and its analogs, belonging to the benzofuran class, were submitted to 100 ns simulations, and according to the ...
Molecular dynamics simulation, binding free energy calculation and molecular docking of human D-amino acid oxidase (DAAO) with its inhibitors 喜欢 0 阅读量: 13 作者:S Kokpol,K Wichapong,S Pianwanit,A Nueangaudom,F Tanaka 摘要: Schizophrenia is a mental illness; most affected p 关键词: ...
In the past decade, molecular dynamics (MD) has been used for understanding the conformational dynamics, inter- and intra-molecular interactions, energetics of complexation, and atomistic structure–function relationships for both free and protein-bound GAGs. Even non-computational researchers with access...
molecular dynamicsmonte carlopolarizationsimulation softwareAdvancements in parallel computing and hardware have allowed computational exploration of chemical systems of interest with unprecendented accuracy and efficiency. The typical development of molecular simulation software is initially inspired by a particular...
不知道还有其他亮点不，比如“adding molecular dynamics algorithms for transport and other timeヾe...
By combining experiment and molecular simulation, in this work we have systematically elucidated the fundamental mechanism of the significantly improved damping property of nitrile-butadiene rubber (NBR) contributed by the introduction of hindered phenol (AO-80) small molecules. At the molecular level, ...
The effect of the tacticity of poly methyl methacrylate (PMMA) on the morphology of free volume in PMMA membranes was studied by using a molecular dynamics simulation technique. The chain flexibility, chain interaction, end-to-end distance of a chain and the time course of the free volume vari...
Some molecular mechanics tools likeSingle Point Calculation, Energy Minimization, andMolecular Dynamicsare also available in this software. It lets you export displayed molecular structure as PNG image, POV-Ray Scene, or 3D Prototyping Data file. ...
Physion is a 2D Physics simulation software. Physion is a 2DPhysicsSimulationSoftware. It can be used to easily create a wide range of Category: Games / Simulations Publisher: physion.net, License: Freeware, Price: USD $0.00, File Size: 16.9 MB ...