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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 The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which th
Molecular dynamics simulations of Alzheimer's beta-amyloid protofilaments. Filamentous amyloid aggregates are central to the pathology of Alzheimer's disease. We use all-atom molecular dynamics (MD) simulations with explicit solve... NV Buchete,R Tycko,G Hummer - 《Journal of Molecular Biology》 ...
Computer simulations, or “experiments” (Frenkel and Smit 2001), are important tools for studying complex systems. This Thesis itself largely relies on computational methods, in particular Molecular Dynamics (MD) simulations. For this reason, I devote..
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 structur
Molecular dynamics simulations of biomolecules Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The ear... M Karplus,JA Mccammon - 《Nature Structural Biology》 被引量: 2832发表: 2002年 Molecular Dynamics ...
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...
Computational tools have taken the lead in many areas of Life Science research. Molecular dynamics (MD) simulations, combined with Machine and Deep Learning, are paving the way to answer scientific questions, which are challenging to be solely addressed by experimental methods. In this collection ...
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...
(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 ...