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Virtual polymorph screening To gain insights into the relative interplay of molecular conformation and crystal packing, either conformer was fully optimized within the lattice of the other one, 19 comparing the virtual structures so generated with the actual ones. Standard convergence criteria 37 on energy and its gradient were employed. Lattice energies take into account the conformational relaxation of the asymmetric unit and are expressed in kcal per mol per molecule.

Lattice cohesive energies and energy ranking Fig. Lattice cohesive energies, E coh , of the A blue rhombi and B red triangles DTC polymorphs per molecule, as evaluated by periodic calculations at the M06 pob-TZVP theory level, from the experimental structures as a function of T. Energy decomposition To gain insights into the relative weight of different NCI in determining the cohesive energy of the two crystal forms, it is desirable to decompose E coh into terms that can be associated with specific physical-chemical classes of intermolecular interactions.

Measure units are Kelvin, Debye and degrees. Values normalized to RT estimates are provided. The lines are guides for the eye. Conflicts of interest There are no conflicts of interest to declare. Acknowledgments The Authors thank prof.

References Jones A. Chattopadhyay B. Geerts Y. Resel R. Weber, Springer-Verlag: Berlin-Heidelberg, , vol. Bernstein J. Process Res. Acta Crystallogr. B: Struct. Filippini G. Trask A. Motherwell W. Jones W. Fox, M. Labes and A. Weissberger, Interscience Publishers, New York, ; vol. Cooper R. Adjiman C. Bhattacharya S.

Boese A. Brandenburg J. Bygrave P. Bylsma R. Campbell J. Car R. Leusen F. Kendrick J. Reutzel-Edens S. Drug Discovery Today. Soave R. Destro R. Sartirana E.

Loconte L. Colombo P. Destro C. Lo Presti L. Growth Des. Rizzato S. Gatti C. Centore R. Perego C. Giberti F. Mazzotti M. Parrinello M. Gelmi M. E: Struct. Orlando A. Ortoleva E. A: Found. Trueblood K. Maverick E. Acute effects of the sigma-2 receptor agonist siramesine on lysosomal and extra-lysosomal proteolytic systems in lens epithelial cells.

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Toropova M. Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method. Toropova A. Cheeseright T. Molecular field extrema as descriptors of biological activity: Definition and validation. Vyas V. Indian J. Hopf T. Sequence co-evolution gives 3D contacts and structures of protein complexes. Laskowski R. Alon A. Sheu J. Study on cytotoxic oxygenated desmosterols isolated from the red alga Galaxaura marginata. Liu M. Marine bromophenol bis 2,3-dibromo-4,5-dihydroxybenzyl ether, induces mitochondrial apoptosis in K cells and inhibits topoisomerase I in vitro.

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