Biomolecular systems, computer

King P M 1993 Computer Simulations of Biomolecular Systems vol 2, ed W F van Gunsteren et al (Leiden ESCOM) pp315-48... 

Pree energy via molecular simulation A primer. In Computer Simulations of Biomolecular Systems, Vol 2, W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson, eds. Escom, Leiden (1993) 267-314. 

E. Barth, M. Mandziuk, and T. Schlick. A separating framework for increasing the timestep in molecular dynamics. In W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors. Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications, volume III, chapter 4, pages 97-121. ESCOM, Leiden, The Netherlands, 1997. 

T.P. Lybrand, Computer simulations of biomolecular systems using molecular dynamics and free energy perturbation methods, in Reviews in Computational Chemistry, Vol. 1, K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, New York, 1990, pp. 295-320. 

T. Fox, C. Chipot, A. PohorUle, The development/application of a minimalisf organic/biochemical molecular mechanic force field using a combination of ab-initio calculations and experimental data, in Computer Simulation of Biomolecular Systems. 

Sclieraga H A 1993. Searching Conformational Space. In van Gunsteren W F, P K Weiner and. Wilkinson (Editors) Computer Simulation of Biomolecular Systems Volume 2. Leiden, ESCOM. 

Lybrand T P1990, Computer Simulation of Biomolecular Systems Using Molecular namics aiid Fj... 

Mezei M and D L Beveridge 1986. Free Energy Simulations. In Beveridge D L and W L Jorgens (Editors) Computer Simulation of Chemical and Biomolecular Systems. Annals of the New Y Academy of Sciences 482 1-23. 

The most severe limitation of ah initio methods is the limited size of the molecule that can be modeled on even the largest computers. Semiempirical calculations can be used for large organic molecules, but are also too computation-intensive for most biomolecular systems. If a molecule is so big that a semiempirical treatment cannot be used elfectively, it is still possible to model its behavior avoiding quantum mechanics totally by using molecular mechanics. 

WF van Gunsteren. Molecular dynamics and stochastic dynamics simulations A primer. In WF van Gunsteren, PK Weiner, AJ Wilkinson, eds. Computer Simulations of Biomolecular Systems. Leiden ESCOM, 1993, pp 3-36. 

W van Gunsteren, P Weiner, eds. Computation of Free Energy for Biomolecular Systems. Leiden Escom Science, 1989. 

W van Gunsteren, T Beutler, F Fraternah, P King, A Mark, P Smith. In W van Gunsteren, P Weiner, A Wilkinson, eds. Computer Simulation of Biomolecular Systems. Leiden ESCOM Science, 1993, pp 315-348. 

The first dynamical simulation of a protein based on a detailed atomic model was reported in 1977. Since then, the uses of various theoretical and computational approaches have contributed tremendously to our understanding of complex biomolecular systems such as proteins, nucleic acids, and bilayer membranes. By providing detailed information on biomolecular systems that is often experimentally inaccessible, computational approaches based on detailed atomic models can help in the current efforts to understand the relationship of the strucmre of biomolecules to their function. For that reason, they are now considered to be an integrated and essential component of research in modern biology, biochemistry, and biophysics. 

Hiinenberger PH, van Gunsteren WF (1997). In van Gunsteren WF, Weiner PK, Wilkinson AJ (eds.), Computer simulation of biomolecular systems - theoretical and experimental applications, vol 3. Escom Science Publishers, Leiden, 1997... 

Beveridge, D. L. DiCapua, F. M., Free energy via molecular simulation a primer, in Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications, Van Gunsteren, W. F. Weiner, P. K., Eds. Escom The Netherlands, 1989, pp. 1-26... 

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