> On Feb 17, 2023, at 11:38 AM, Sarah Fegan - STFC UKRI
> <0000711df86179e2-dmarc-requ...@jiscmail.ac.uk> wrote:
>
>
> Dear all,
>
> We are pleased to announce another Industry Talk. This talk will be on
> Wednesday 19 April 2023 at 3 pm UK time. The speaker is Alexander D.
> MacKerell and the title is “Introduction to Site Identification by Ligand
> Competitive Saturation (SILCS) and its Application in Drug Design and
> Development.” Details and registration at
> https://www.ccpbiosim.ac.uk/silcs2023.
>
> Abstract: SILCS involves generating a pre-computed ensemble of 1) the
> distribution of solutes and water in the full 3D space of proteins or RNA as
> well as 2) the conformations of the macromolecule using combined oscillating
> excess chemical potential Grand-Canonical Monte Carlo/Molecular Dynamics
> simulations. From the precomputed ensemble 3D “FragMaps” are produced that
> represent functional group free energies relative to aqueous solution in the
> full 3D space of the macromolecular system. The free energies include
> contributions on macromolecular flexibility, desolvation of the functional
> groups and the macromolecule and functional group-macromolecular
> interactions. Once precomputed the SILCS FragMaps may be used for a variety
> of free energy related calculations in a highly computationally accessible
> manner. These include binding affinities of fragments and drug-like
> molecules, generation of pharmacophores, and lead compound optimization. In
> addition, FragMaps may be utilized for calculation of protein-protein
> interactions, glycan-protein interactions, and the full distributions of
> ligands in the 3D space of macromolecules for use in allosteric binding site
> identification, fragment-based drug design, and the rational design of
> excipients for biologics drugs formulation. In addition, the SILCS
> methodology may be applied to membranes allowing for investigations of the
> partitioning of molecules in interfacial systems and prediction of
> permeabilities in conjunction with artificial intelligence. An introduction
> to the SILCS technology and details of various applications will be presented.
>
> Best wishes,
> Sarah
>
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