Flaviviral protease inhibitors identied by fragment-based library docking into a structure generated by molecular dynamics

In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a ...

to investigate the interaction and adsorption of drug and carbon nanotube on human serum albumin, three anti-cancer drugs ([pd(phen)(r-gly)]no3, r = methyl, propyl and amyl) with different hydrophobic tails and anticancer activities were selected. these drugs have better anti-tumor activity and less side effects than that known cis-platinum drug. human serum albumin is also important for drug d...

The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a nanochannel is simulated by embedding the fluid particles in a uniform force field. Density, velocity and Temperature profiles across the channel are investigated. When particles will be inserted into the flow, it is expected that the...