Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations II

Dear Colleagues,

This Special Issue of Molecules, “Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations II” presents both recent developments and applications in the exciting field of multiscale computer simulations and modelling of biological systems. The purpose of this Special Issue is to showcase state-of-the-art examples of molecular dynamics simulations from quantum to classical approaches (both at atomistic and coarse-grained level), spanning a wide range of length and time scales. Both hybrid methods using two levels of resolution (such as QM/MM) and bottom-up/top-down approaches (integrating data from simulations at different levels) will be considered. Discussion about the existing challenges and problems in the field is also covered, with special focus on sampling and force field limitations to describe complexity in biological systems, as well as the difficulties for the development and deployment of computational tools to assist the design and interpretation of experimental studies.

Prof. Carmen Domene
Prof. Dr. Mercedes Alfonso-Prieto
Guest Editors

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