Can anyone help give me detailed steps as how I can add parameters in gromacs such as force field parameters, what to edit in pdb file and wat are the other steps in detail. I docked homocysteine c ...

This work presents a comprehensive investigation into the nature of the structural disorder of chlorpromazine hydrochloride solvatomorphs using a combination of nuclear magnetic resonance (NMR) ...

MD simulation data is colored by run as indicated. Non-glycosylated MD simulation data is shown on the left, glycosylated MD simulation data is shown on the right. The conformational space explored in ...

Conventional chemical enhanced oil recovery (EOR) methods encounter significant challenges in heavy oil reservoirs, such as surfactant adsorption, thermal degradation, and unstable emulsions under ...

Water is the most prevalent component of biomolecular simulations—from protein ensembles to nucleic acids—and inaccurately simulating it can lead to errors for research results in biomolecular ...

Image shows simulations of the nucleation pathways of graphite (top row) and diamond (bottom row) from direct molecular dynamics simulations at pressures of 15 and 15.5 GPa and a temperature of ...