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- W2888457002 abstract "Significance In molecular modeling the motion of nuclei, especially hydrogen, cannot be described using the laws of classical mechanics. The importance of nuclear quantum effects has long been appreciated by the ab initio molecular dynamics and by the water simulation communities. However, the vast majority of simulations of biological systems performed at ambient conditions treat atomic motion classically. Even in the new-generation force fields parameterized from quantum mechanics these effects are thought to be minor compared with other inaccuracies at room temperature and pressure. We show that a force field in excellent agreement with quantum mechanical energies and forces will not produce acceptably inaccurate predictions at ambient conditions unless the nuclear motion and interaction are accounted for in the simulation." @default.
- W2888457002 created "2018-08-31" @default.
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- W2888457002 date "2018-08-20" @default.
- W2888457002 modified "2023-09-26" @default.
- W2888457002 title "On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations" @default.
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- W2888457002 doi "https://doi.org/10.1073/pnas.1806064115" @default.
- W2888457002 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6130346" @default.
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