Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model

Canonical dynamics: Equilibrium phase-space distributions

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A unified formulation of the constant temperature molecular dynamics methods

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Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features

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Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.5K citations

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