Pastor

Barbate G, Ikura M, Kay L E, Pastor R W and Bax A 1992 Backbone dynamics of calmodulin studied by N relaxation using inverse detected two-dimensional NMR spectroscopy the central helix is flexible S/oefrem/sf/ y 31 5269-78... 

Pastor G M, Dorantes-Davila J and Bennemann K H 1989 Size and structural dependence of the magnetic properties of small 3d-transition metal clusters Phys. Rev. B 40 7642... 

The Langevin model has been employed extensively in the literature for various numerical and physical reasons. For example, the Langevin framework has been used to eliminate explicit representation of water molecules [22], treat droplet surface effects [23, 24], represent hydration shell models in large systems [25, 26, 27], or enhance sampling [28, 29, 30]. See Pastor s comprehensive review [22]. 

R. W. Pastor. Techniques and applications of Langevin dynamics simulations. In G. R. Luckhurst and C. A. Veracini, editors. The Molecular Dynamics of Liquid Crystals, pages 85-138. Kluwer Academic, Dordrecht, The Netherlands, 1994. 

R. J. Loncharich, B. R. Brooks, and R. W. Pastor. Langevin dynamics of peptides The frictional dependence of isomerization rates of N-acetylalanyl-N -methylamide. Biopolymers, 32 523-535, 1992. 

One of the main advantages of the stochastic dynamics methods is that dramatic tirn savings can he achieved, which enables much longer stimulations to he performed. Fc example, Widmalm and Pastor performed 1 ns molecular dynamics and stochastic dynamic simulations of an ethylene glycol molecule in aqueous solution of the solute and 259 vvatc jnolecules [Widmalm and Pastor 1992]. The molecular dynamics simulation require 300 hours whereas the stochastic dynamics simulation of the solute alone required ju 24 minutes. The dramatic reduction in time for the stochastic dynamics calculation is du not only to the very much smaller number of molecules present hut also to the fact the longer time steps can often he used in stochastic dynamics simulations. 

De, Loof H, S C Harvey, J P Segrest and R W Pastor 1991. Mean Field Stochastic Boundary Molecul Dynamics Simulation of a Phospholipid in a Membrane. Biochemistry 30 2099-2113. 

Imalm G and R W Pastor 1992. Comparison of Langevin and Molecular Dynamics Simulations. Journal of the Chemical Society Faraday Transaetions 88 1747-1754. 

Pastor M, G Cruciani and S dementi 1997. Smart Region Definition A New Way to Improve tl Predictive Ability and Interpretability of Three-Dimensional Quantitative Structure-Activi Relationships. Journal of Medicinal Chemistry 40 1455-1464. 

SE Feller, Y Zhang, RW Pastor, BR Brooks. J Chem Phys 103 4613, 1995. 

SE Leller, RW Pastor, A Rojnuckarm, S Bogusz, BR Brooks. I Phys Chem 100 17011, 1996. 

W Pfeiffer, T Henkel, E Sackmann, W Knoll, D Richter. Europhys Lett 8 201-206, 1989. RW Pastor, SE Eeller. Time scales of lipid dynamics and molecular dynamics. In KM Merz Jr, B Roux, eds. Biological Membranes A Molecular Perspective from Computation and Experiment. Boston Birkhauser, 1996, pp 3-30. 

RW Pastor, RM Venable, M Karplus, A Szabo. I Chem Phys 89 1128-1140, 1988. 

Torro-Palau, A., FemSndez-Garcia, J.C., Orgiles-Barceld, A.C., Pastor-Bias, M.M. and Marti n-Martfnez, J.M., J. Adhes. Sci. Tech., 11, 247 (1997). 

The Reactor Safety Study (RSS) directed by Professor Norman Rasmussen of MIT may have had its beginnings in a letter from Senator Pastore to James Schlesinger, AEC Chairman, requesting risk information for the Price-Anderson renewal. The RSS study began in September 1972 with Saul Levine, full-time staff director assisted by John Bewick and Thomas Murley (all AEC). 

One should perhaps mention some other closures that are discussed in the literature. One possibility is to combine the PY approximation for the hard core part of the potential and then use the HNC approximation to compute the corrections due to the attractive forces. Such an approach is called the reference hypernetted chain or RHNC approximation [48,49]. Recently, some new closures for a mixture of hard spheres have been proposed. These include one by Rogers and Young [50] (RY) and the Martynov-Sarkisov [51] (MS) closure as modified by Ballone, Pastore, Galli and Gazzillo [52] (BPGG). The RY and MS/BPGG closure relations take the forms... 

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