Free energy methods for pharmaceutical drug discovery
Samuel C. Gill, Nathan M. Lim, Patrick B. Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory A. Ross, John D. Chodera and David L. Mobley
Accurately predicting protein-ligand binding affinities and binding modes is a major goal in computational chemistry, but even the prediction of ligand binding modes in proteins poses major challenges. Here, we focus on solving the binding mode prediction problem for rigid fragments. [More…] “Binding modes of ligands using enhanced sampling (BLUES)”
Check out this awesome YouTube video from graduate student David Wych on music, instrument identification, X-ray crystallography, and work we are doing relating to diffuse scattering. It’s definitely worth 3 minutes of your time!!
– David L. Mobley [More…] “Music, instrument identification, and X-ray scattering”
The Open Forcefield Consortium [http://openforcefield.org] seeks a Lead Software Scientist to coordinate open source software development efforts for an interdisciplinary academic team developing next-generation molecular mechanics forcefields and associated parameterization infrastructure.
This exciting new initiative spans several academic institutions and will be supported by a pharmaceutical industry consortium, with potential for long-term support from the NIH and other agencies. [More…] “The Open Forcefield Consortium seeks a software scientist”
A modern journal paradigm for molecular simulation:
Open access, nonprofit, low cost, and updateable
The Living Journal of Computational Molecular Science (LiveCoMS) is a peer-reviewed, ultra-low-cost, open-access journal that invites your submissions. LiveCoMS seeks to bring publication of educational, review, and best practices materials into the modern age, allowing authors to publish their work but then continue its development. LiveCoMS also attempts to better align academic incentives with the realities of computational work that require development of community resources. [More…] “Announcing the Living Journal of Computational Molecular Science”