Physical, Theoretical & Computational

Multiscale Couplings of Molecular Theory of Solvation: Fundamentals and Applications (#60)

Integral equations, density functional, and field theories of liquids based on the first principles of statistical mechanics provide a firm platform to handle complex chemical and biomolecular systems in solution. They adequately include molecular structure of solvent, in particular, in local environment of nanosystems and nanomaterials, to extend the capabilities of molecular simulations by far not sufficient to address the whole spectrum of scales from fast to very slow in large nanosystems of interest. Ornstein-Zernike type integral equation theory and its extensions for molecular liquids have shown substantial success for a number of systems in solution otherwise not amenable to molecular simulation or continuum solvation treatment. The theories have been advanced to practical applicability and coupled in multiscale methodology with quantum chemistry, molecular and DPD simulation methods, and ligand docking protocols the developments implemented in major software packages. Challenge to structural and temporal fluctuation of biomolecules coupled with solvent has been started with the integral equations combined with generalized Langevin theory. This symposium brings and interlinks together developers of methodology and software of liquid state theory, and researchers applying tools of computational (bio)chemistry to science and technology problems.
Last update: Dec 28, 2015