Abstrakt
Force field molecular dynamics have proven to provide understanding of various molecular mechanisms. In many biological processes, interactions between charged moieties play a crucial role.
However, current empirical force fields which are non-polarizable tend to overestimate such interactions due to the missing electronic polarization. It is, therefore, essential to fix this deficiency with a computationally inexpensive method.
Electronic Continuum Correction (ECC) is a simple and physically well- justified method. It is noted that there is no unique set of charges compatible with the ECC framework.
Therefore, additional and non-standardized criteria are required. This calls for a unified protocol for force field development of water, ions, peptides and proteins, lipids, sugars, and nucleic acids within the ECC framework.
In this work, the specific aim to be addressed is to develop a de novo consistent and unified model of water, ions, and eventually also biomolecules molecular dynamics simulations in close contact with quantum chemical calculations and spectroscopic experiments.