Legacy of a molecular dynamics trailblazer

Life is movement. And so, to know how residing organisms operate, one should perceive the motion and reorganisation of the atoms and molecules that compose them. The strategy referred to as “molecular dynamics simulation” allows scientists to make use of laptop programmes to simulate the dynamic movement of all of the atoms in a molecular system as a operate of time.

In a brand new paper in EPJ Historic Views on Modern Physics, Daniele Macuglia from Peking College in Beijing, China, Benoît Roux from the College of Chicago in Chicago, USA, and Giovanni Ciccotti from the College of Rome in Rome, Italy, clarify how the theoretical chemist Martin Karplus and his crew carried out the primary molecular dynamics simulation of a big organic molecule, a protein, deeply impacting biology and the bodily sciences within the 20th and 21st centuries. At present, machine studying researchers are utilizing biomolecular simulations to raised perceive their time-dependent motions and the operate that governs the forces between them.

Within the early Nineteen Seventies, physicists and bodily chemists began to make use of molecular dynamics simulation to review the behaviour of easy substances similar to water and liquids fashioned from noble gases. Martin Karplus and his crew took this methodology additional by making use of it for the primary time to a big organic molecule — a protein.

Proteins may be considered miniature machines whose operate arises, partly, from the way in which they fold and contort into completely different shapes over time. Due to their complexity, simulating their adjustments over time was a selected problem. Karplus first publicised this strategy with a 1977 paper displaying the primary molecular dynamics simulation of a protein. Extra just lately, the deep influence of his contribution to precisely modelling chemical reactions was acknowledged by means of being awarded the 2013 Nobel Prize in Chemistry along with Arieh Warshel and Michael Levitt.

The authors conclude that Karplus’s 1977 article opened the door to pursue a line of analysis that led him to efficiently merge computational statistical mechanics with biochemistry.

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