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A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. No...

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force f...

Although many critics are reluctant to accept the trustworthiness of qualitative research, frameworks for ensuring rigour in this form of work have been in existence for many years. Guba's constructs, in particular, have...