Q6 : A comprehensive toolkit for empirical valence bond and related free energy calculations

• Atomistic simulations have become one of the main approaches to study the chemistry and dynamicsof biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry,with a number of different programs available to perform specialized calculations. We present here Q6, anew version of the Q software package, which is a generalized package for empirical valence bond, linearinteraction energy, and other free energy calculations. In addition to general technical improvements, Q6extends the reach of the EVB implementation to fast approximations of quantum effects, extended solventdescriptions and quick estimation of the contributions of individual residues to changes in the activationfree energy of reactions.

Subject headings

NATURVETENSKAP  -- Data- och informationsvetenskap -- Programvaruteknik (hsv//swe)

NATURAL SCIENCES  -- Computer and Information Sciences -- Software Engineering (hsv//eng)

Publication and Content Type

ref (subject category)

art (subject category)