Molecular Modelling Chemical Society

Jonathan M. Goodman, Chemical Applications of Molecular Modeling, Royal Society of Chemistry, Cambridge, UK, 1998. 

Goodman, J. M., 1998. Chemical Applications of Molecular Modelling. Royal Society of ChemistryCambridge. 

Fig. 6.2 The Ni(ll)-Gly-Gly-His complex and the molecular model of Ni(ll)-Pro-Lys-His bound to the minor groove of an A-T-rich region of B-form DNA. (Reprinted from [12] with permission from the American Chemical Society)...

Figure 4 A simplified molecular model of the dimer of 700. Reproduced from J. Am. Chem. Soc., 2001,123, 5213, with permission from American Chemical Society.

In a scathing attack on molecular imagery at the Chemical Society in 1867, Brodie amused his audience by describing a commercially available set of molecular models ... 

Fig. 5. Top and side view of a retro(S-S) molecular model containing heme. Reprinted with permission from Ref. (126). Copyright 1994 American Chemical Society.

Fig. lOa-d Minimized molecular models of a DNA and b SP-DNA and idealized molecular models of c DOD-DNA and d OCT-DNA [7d], Reprinted with permission from the J. Phys. Chem. Copyright (2001) American Chemical Society... 

Petroski R. J. and Vaz R. (1995) Insect aggregation pheromone response synergized by host type volatiles. Molecular modeling evidence for close proximitiy binding of pheromone and coattractant in Carpophilus hemipterus (L.) (Coleoptera Nitidulidae). In Computer-Aided Molecular Design, eds C. H. Reynolds, M. K. Holloway and H. K. Cox, pp. 197-210. ACS Symposium Series 589, American Chemical Society, Washington, DC. 

Figure 12 Conformation of statherin on HAp surface determined by molecular modelling. The four basic residues (K6, R9, RIO, and R13) fit nicely to the IPOT motif (outlined in dots). FADE scores are quantitative measure of shape complementarity. (Reprinted with permission from Ref. 181. 2007 American Chemical Society.)...

Figure 21.5 Molecular architectures and models of (a) AB diblock copolymer, (b) extended amphiphilic dendron, and (c) ABC triblock copolymer 28 (Reprinted with permission from B. K. Cho et al., Chem. Mater. 2007, 19, 3611 -3614. Copyright 2007 American Chemical Society.)...

Macke T, Case DA (1998) Modeling unusual nucleic acid structures. In Leontes N, SantaLucia J Jr (eds) Molecular modeling of nucleic acids. American Chemical Society, Washington, D.C., pp 379-393... 

Figure 4.35 Calculated structure for an HT 3-hexylthiophene tetramer obtained by using molecular mechanics modeling, where the globally minimized tetramers have been docked in an idealized manner to X-ray structural parameters, (a) Intermolecular p-stacking between the thiophene rings as inferred from a (90 °C) X-ray pattern of the film, (b) Lamellar stacking as inferred from X-ray scans of intensity versus 20 data. Reprinted from R.D. McCullough, S. Tristram-Nagle, S.P. Williams, R.D. Lowe and M. Jayaraman, ]. Am. Chem. Soc., 115,4910 (1993). Copyright (1993) American Chemical Society...

Fig. 3 Molecular model of inclusion complex of 42 with a chiral guest (reprinted in part with permission from Guo et al. [78], Copyright (2004) American Chemical Society)...

S.I. Stoliarov, P.R. Westmoreland, H. Zhang, R.E. Lyon, and M.R. Nyden, Molecular modeling of the thermal decomposition of polymers. In Fire and Polymers IV, Materials and Concepts for Hazard Prevention, C.A. Wilkie and G.L. Nelson (eds.), American Chemical Society, Washington, DC ACS... 

Thomas F. Kumosinski and Michael N. Liebman, Molecular Modeling From Virtual Tools to Real Problems. Developed from a symposium sponsored by the Division of Agricultural and Food Chemistry at the 205th National Meeting of the American Chemical Society, Denver, Colorado, March 28-April 2, 1993, in ACS Symposium Series 576, American Chemical Society, Washington, DC, 1994. 

Cui Q, Case DA (2005) Low-resolution modeling of the ribosome assembly of the 30s subunit by molecular dynamics simulations, Abstracts of Papers of the American Chemical Society, 229 U779... 

Blochl P E, Senn H M, Togni A, Molecular Reaction Modeling from Ab-Initio Molecular Dynamics, In Transition State Modeling for Catalysis, edited by D G Truhlar, K Morokuma, ACS Symposium Series 721 (American Chemical Society, Washington DC, 1998), pp 88-99... 

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