In this work, the effect of polyacrylamide (PAM) on bauxite flotation was comprehensively studied using both experimental and molecular dynamics simulation (MDS) methods. It was found that the recovery and selectivity of bauxite flotation decreased rapidly when the concentration of PAM exceeded a ...
Molecular Dynamics (MD) is a powerful computational technique for investigating atomic structures and dynamics of proteins, biomolecules, and materials. It has become a quintessential tool in biology, chemistry, chemical and biomolecular engineering, materials science, and medicine. However, conventional MD...
Molecular Dynamics Simulations (MDS) is now widely used for the estimation of partition of a drug in a membrane24,25. Since in vivo studies of intestinal membrane permeability are expensive and may prove potentially harmful for the volunteers, the in vitro...
Molecular dynamics simulation-driven focused virtual screening and experimental validation of Fisetin as an inhibitor of Abstract Helicobacter pylori(H. pylori, Hp) is a primary contributor to various stomach diseases, including gastritis and gastric cancer. This bacterium can colonize gastric epithelial ce...
The Dynamic Simulation of the Boom of Crawler Cranes; 履带起重机臂架系统动力学仿真 更多例句>> 5) dynamics simulation 动力学仿真 1. Design and dynamics simulation of MEMS inertia micro-switch based on non-silicon surface micromachining; 基于非硅表面微加工的MEMS惯性开关设计与动力学仿真 2. Usi...
3.2. Molecular dynamics simulation studies The MDS studies elaborate on the stability of the protein ligand complexes formed during the molecular docking. The top ranked poses from the molecular docking were forwarded to MDS and the results were analyzed according to RMSD, RMFS, Rg, binding mode ...
The molecular dynamics simulation (MDS) was carried out for 50 ns, using Desmond12. The CIII structure of all three states [inhibitor-bound form (PDB ID: 1SQB13), substrate-bound form (PDB ID: 1NTZ14) and apo-form (PDB ID: 1NTM14)], in which Trp395 was modified to oxindolyl...
In this paper, the MDS (molecular dynamics simulation) method is applied to study the dynamic response characteristics of gas-liquid phase transition to pressure variation. The evaporation process of liquid argon in the gaseous nitrogen is taken as the research object with the pressure variation impo...
Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs). However, MD often suffers from limitations of inaccuracy. Here, we show that enhancing the sampling using Hamiltoni
2.6. Molecular Dynamics Simulation (MDS) To assess the potential ligand molecules’ uniformity for interacting with the targeted 3ERT protein model, Schrödinger’s “Desmond v3.6 Programme” (https://www.Schrödinger.com/, accessed on 15 March 2024) (Paid version) was utilized within a Linux...