OEuvres completes de Chambonnieres

Laurencie, L. de la

doi:10.2307/926879

Cited by 1 publication

(1 citation statement)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Essentially, MD is statistical mechanics by numbers, or Laplace’s vision of Newtonian physics (de Laplace, 1820) on modern supercomputers. The impressive progress in the development of biomolecular force fields, coupled to spectacular computer technology advances, has now made it possible to transform this vision into a reality, by overcoming the difficulty noted by Dirac of solving the equations of motion for multi-body systems (Dirac, 1929).…”

Section: Modeling and Simulation Successesmentioning

confidence: 99%

Biomolecular modeling and simulation: a field coming of age

Schlick

Collepardo-Guevara

Halvorsen

et al. 2011

Quart. Rev. Biophys.

137

108

View full text Add to dashboard Cite

We assess the progress in biomolecular modeling and simulation, focusing on structure prediction and dynamics, by presenting the field’s history, metrics for its rise in popularity, early expressed expectations, and current significant applications. The increases in computational power combined with improvements in algorithms and force fields have led to considerable success, especially in protein folding, specificity of ligand/biomolecule interactions, and interpretation of complex experimental phenomena (e.g. NMR relaxation, protein-folding kinetics and multiple conformational states) through the generation of structural hypotheses and pathway mechanisms. Although far from a general automated tool, structure prediction is notable for proteins and RNA that preceded the experiment, especially by knowledge-based approaches. Thus, despite early unrealistic expectations and the realization that computer technology alone will not quickly bridge the gap between experimental and theoretical time frames, ongoing improvements to enhance the accuracy and scope of modeling and simulation are propelling the field onto a productive trajectory to become full partner with experiment and a field on its own right.

show abstract

Section: Modeling and Simulation Successesmentioning

confidence: 99%