New Sights in Molecular Dynamics Simulations
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".
Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 1458
Special Issue Editor
Special Issue Information
Dear Colleagues,
This Special Issue will focus on molecular dynamics and its wide range of applications while attempting to shed some light on recent developments in the field. Since Alder and Wainwright’s 1957 work, which is considered to be the first paper on the subject, this simulation tool has expanded in different and continuously overlapping directions in chemistry, physics, biology, and engineering. There has been exponential growth in the number of publications on this topic in the last four decades, and we have witnessed several breakthroughs that are strongly interrelated with one another; the development of algorithms and models, the improvement of high-performance computation architectures, the increasing accuracy at different length scales, and the availability of analyzing tools, along with their broad access, have driven such process. Here, we will explore recent advances in various topics covering the technical aspects such as the computational engine optimization, force field development, analysis routines, and visualization software. This Special Issue will highlight the major achievements in structural biology, biomaterials, drug design-aiding tools, kinetic and transitional pathways, machine learning and metadynamics applied to ligand binding processes, the structure and dynamics of complex fluids, the dynamics of slow evolving systems, polymer and polymer solutions, and the self-assembly of macromolecules. Contributions related to the latter subjects will be also characterized based on their strong connection with their experimental results.
Dr. Fabrizio Lo Celso
Guest Editor
Manuscript Submission Information
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Keywords
- structural biology
- biomaterials
- drug design
- kinetic and transition pathway
- machine learning
- metadynamics
- complex fluids
