This tool combines explicit ion treatment with implicit solvation models, addressing the challenges posed by traditional methods when dealing with highly charged systems. The HIT web server has ...
QTM(Quality Triangle/Tetrahedral Meshes) constructs quality meshes for implicit solvation models of biomolecular structures starting from atomic resolution data in the Protein Data Bank (PDB). A ...
The solvation effect should be taken into account in first-principles calculations of such systems so as to obtain accurate predictions. Implicit solvation model is a well-developed method to deal ...
Here we provide a theoretical description of the surface redox process of Ti3C2Tx (T = O, OH), a prototypical MXene, in 1 M H2SO4 electrolyte, based on joint density functional theory with an implicit ...
Implicit Solvent Model,Important Role In Interactions,Important Role In Stability,Ion Pair,Ion Solvation,Lattice Size,Mean-field,Molecular Simulations,Poisson Equation,Protein Interactions,Protein ...