نتایج جستجو برای: gromacs
تعداد نتایج: 302 فیلتر نتایج به سال:
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes
MOTIVATION GSATools is a free software package to analyze conformational ensembles and to detect functional motions in proteins by means of a structural alphabet. The software integrates with the widely used GROMACS simulation package and can generate a range of graphical outputs. Three applications can be supported: (i) investigation of the conformational variability of local structures; (ii) ...
Combining molecular dynamics simulations with user interaction would have various applications in both education and research. By enabling interactivity the scientist will be able to visualize the experiment in real time and drive the simulation to a desired state more easily. However, interacting with systems of interesting size requires significant computing resources due to the complexity of...
This paper describes BioPAUÁ project first release of a portal for Molecular Dynamics (MD) using a computational grid environment. It unites MD simulations and analyses tools with grid technologies to provide support to biomolecular structures in silico experiments. BioPAUÁ Project goal is to offer a tool, as well the facility, for researches working in several important fields (e.g., bioinform...
The recent determination of several crystal structures of voltage-gated ion channels has catalyzed computational efforts of studying these remarkable molecular machines that are able to conduct ions across biological membranes at extremely high rates without compromising the ion selectivity. Starting from the open crystal structures, we have studied the gating mechanism of these channels by mol...
Anhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process manufacture nuclear fuel. As HF often directly with uranium, correct neutron thermal scattering cross sections are crucial criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible system was create law (TSL) sections. The initial 2-site model in LAMMPS, it can not capture...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید