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Computer-Aided Molecular Design
Science, 1987Theoretical chemistry, as implemented on fast computers, is beginning to yield accurate predictions of the thermodynamic and kinetic properties of large molecular assemblies. In addition to providing detailed insights into the origins of molecular activity, theoretical calculations can be used to design new molecules with specific properties.
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Computational Design of Metalloproteins
2014A number of design strategies exist for the development of novel metalloproteins. These strategies often exploit the inherent symmetry of metal coordination and local topology. Computational design of metal binding sites in flexible regions of proteins is challenging as the number of conformational degrees of freedom is significantly increased ...
Avanish S, Parmar +2 more
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Journal of Medicinal Chemistry, 1985
Evolution dans le domaine de la conception assistee par ordinateur de medicaments au cours des quatre dernieres ...
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Evolution dans le domaine de la conception assistee par ordinateur de medicaments au cours des quatre dernieres ...
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