Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter.
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DOI: 10.1021/acs.jctc.2c00747
Abstract: The wide range of time/length scales covered by self-assembly in soft matter makes molecular dynamics (MD) the ideal candidate for simulating such a supramolecular phenomenon at an atomistic level. However, the reliability of MD outcomes… read more here.
Keywords: assembly soft; self assembly; mechanically derived; force ... See more keywords