News | Mobley Lab, UCI

We had a great last year with four graduate students joining the lab and four graduating! Welcome Hannah, Martin, Chris and Tran! Congratulations to Guilherme, Camilla, Caitlin and Nathan!

News, Positions

Joint Open Force Field Initiative / XtalPi Distinguished Postdoctoral Fellowship

The Open Force Field Consortium (OpenFF, openforcefield.org) and XtalPi, Inc. (xtalpi.com) seeks a Distinguished Postdoctoral Fellow to perform cutting-edge research in a unique academic-industrial joint effort.

OpenFF is an academic collaboration (based at UC Irvine / UC Davis / UC San Diego / Univ. Colorado Boulder / Sloan Kettering Institute in New York) that seeks to develop next-generation molecular mechanics force fields and associated parameterization software and data infrastructure. [More…]

News, Positions

Recent lab highlights

I’m behind on updates,but there’s a lot of great news recently! Here are some highlights.

Lab news and events:

First year graduate students Danielle Bergazin, Jessica Maat and Noora Siddiqui recently joined the lab. This is in addition to a rotation by Daniel Seith.

We also have great news on the funding front — huge congratulations to Noora, who was just awarded a prestigious DOE CSGF to support her graduate studies! [More…]

News

The Open Forcefield Consortium seeks a software scientist

SMIRKS patterns for selecting substructures

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…]

News

Announcing the Living Journal of Computational Molecular Science

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…]

News, Our science, Talks and posters

MiniCUP Presentation on BLUES

Last week I gave a presentation on our BLUES approach for ligand binding mode sampling at OpenEye’s San Diego MiniCUP presentation. Particular thanks are due to my students Nathan Lim (who did some real Keynote wizardry for these slides, which he gave a few weeks ago in London as well) and Sam Gill. Keynote slides (200+ MB) containing the MiniCUP presentation are up; I’ve also posted a PDF version (no movies) on ResearchGate.

[More…]

Joint Open Force Field Initiative / XtalPi Distinguished Postdoctoral Fellowship

Recent lab highlights

The Open Forcefield Consortium seeks a software scientist

Announcing the Living Journal of Computational Molecular Science

MiniCUP Presentation on BLUES

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