A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
Journal of Computational Chemistry
Analysis of a large data base of electrostatic potential derived atomic charges
Journal of Computational Chemistry
New advances in chemistry and materials science with CPMD and parallel computing
Parallel Computing - computational chemistry
Blue Gene: a vision for protein science using a petaflop supercomputer
IBM Systems Journal - Deep computing for the life sciences
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Static and molecular dynamics (MD) calculations based on density-functional theory (DFT) are emerging as a valuable means for simulations in the field of biology, especially when coupled with classical simulations. In this contribution, we point out the strengths as well as the limitations of the DFT-MD method, and its possible use to complement existing approaches. Recent applications to systems of biochemical and pharmacological interest are discussed, and an outline is given of steps to be taken regarding future calculations.