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Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational change...
We use all-atom molecular dynamics (MD) simulations with explicit solve... NV Buchete,R Tycko,G Hummer - 《Journal of Molecular Biology》 被引量: 378发表: 2005年 Defining the Transmembrane Helix of M2 Protein from Influenza A by Molecular Dynamics Simulations in a Lipid Bilayer Integral ...
The molecular dynamics (MD) simulations play a very important role in science today. They have been used successfully in binding free-energy calculations and rational design of drugs and vaccines. MD simulations can help visualize and understand structures and dynamics at an atomistic level when comb...
Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic ... M Karplus,JA Mccammon - 《Nature Structural Biology》 被引量...
(1991b). Molecular dynamics simulations of DNA oligomers under various electrostatic parameters. In Lavery, R., Rivail, J.L. and Smith, J. (Eds), Advances in Biomolecular Simulations. American Institute of Physics, New York Google Scholar Fritsch, V. and Westhof, E. (1991c). Three ...
With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role.Introduction Richard Feynman, recipient of the 1965 Nobel Prize in Physics, once famously stated...
Molecular dynamics (MD) simulations play an increasingly important role in many aspects of biochemical research but are often not part of the biochemistry curricula at the undergraduate level. This article discusses the pedagogical value of exposing students to MD simulations and provides information to...
Molecular dynamics simulations and free energy perturbation calculations have been performed on the glucocorticoid receptor DNA-binding domain (GRDBD) in c... MAL Eriksson,L Nilsson - 《Journal of Molecular Biology》 被引量: 59发表: 1995年 Vibronic surprisal analysis of the dynamics of photodissociat...
Consequently, MD simulation is quickly extending the range of applications in biology, helping to reveal unique features of protein structures that would be hard to obtain by experimental methods alone. In this review, we summarize the recent advances in MD simulations in the study of virus–host...