Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00474
Abstract: A predictive understanding of how proteins fold, misfold, and stabilize requires accurate molecular-level insights into the thermodynamic and kinetic forces shaping their backbones. While empirical force fields remain the workhorse of biomolecular simulations, their limited… read more here.
Keywords: biomolecular simulations; many body; data driven; accuracy ... See more keywords
Pulse- and continuously driven many-body quantum dynamics of bosonic impurities in a Bose-Einstein condensate
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review A"
DOI: 10.1103/physreva.101.023615
Abstract: We unravel the periodically driven dynamics of two repulsively interacting bosonic impurities within a bosonic bath upon considering either the impact of a finite pulse or continuous shaking of the impurities harmonic trap. Following a… read more here.
Keywords: many body; continuously driven; pulse continuously; driven many ... See more keywords
Effective Hamiltonians, prethermalization, and slow energy absorption in periodically driven many-body systems
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.014112
Abstract: We establish some general dynamical properties of quantum many-body systems that are subject to a high-frequency periodic driving. We prove that such systems have a quasiconserved extensive quantity ${H}_{*}$, which plays the role of an… read more here.
Keywords: many body; energy absorption; prethermalization slow; body systems ... See more keywords
Perturbative approach to weakly driven many-particle systems in the presence of approximate conservation laws
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DOI: 10.1103/physrevb.97.024302
Abstract: We develop a Liouville perturbation theory for weakly driven and weakly open quantum systems in situations when the unperturbed system has a number of conservations laws. If the perturbation violates the conservation laws, it drives… read more here.
Keywords: approach weakly; conservation; driven many; conservation laws ... See more keywords