Asymmetric interactions between molecules may serve as a stabilizing factor for biological systems. A new model by ...

of the Chinese Academy of Sciences (CAS), innovatively introduced the frontier molecular orbital (FMO) theory into SAC design. The study was published in Nature. In this work, the team constructed ...

Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan Department of Chemistry, Institute of Pure and Applied Sciences, University ...

control of seed-crystal shapes is an important goal. Researchers used two computational approaches, parallel-tempering molecular dynamics (MD) and partial replica exchange MD, to estimate the most ...

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