Mobley Lab, UCI

Free energy methods for pharmaceutical drug discovery

Our research focuses on applying computational and theoretical methods to understand and quantitatively predict fundamental biological processes such as protein-ligand binding, solvation, and solubility. We seek to provide an atomically detailed understanding of these processes at a level of accuracy that can be useful in industrial applications.

Github

Github

Publications

Publications

Research

Research

AlchemistryWiki

AlchemistryWiki

Papers, Our science

Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules

Guilherme Duarte Ramos Matos, David L. Mobley

Background: Solubility is a physical property of high importance to the pharmaceutical industry, the prediction of which for potential drugs has so far been a hard task. We attempted to predict the solubility of acetylsalicylic acid (ASA) by estimating the absolute chemical potentials of its most stable polymorph and of solutions with different concentrations of the drug molecule.
[More…]

Papers, Our science

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model

Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman

A variety of fields would benefit from accurate pKa predictions, especially drug design due to the affect a change in ionization state can have on a molecules physiochemical properties. Participants in the recent SAMPL6 blind challenge were asked to submit predictions for microscopic and macroscopic pKas of 24 drug like small molecules.  [More…]

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…]

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Papers, Our science

Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1

David Mobley, Caitlin C. Bannan, Andrea Rizzi, Christopher I. Bayly, John D. Chodera, Victoria T Lim, Nathan M. Lim, Kyle A. Beauchamp, Michael R. Shirts, Michael K. Gilson, and Peter K. Eastman

 

 

Here, we focus on testing and improving force fields for molecular modeling, which see widespread use in diverse areas of computational chemistry and biomolecular simulation. [More…]

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Contact

David L. Mobley
dmobley@mobleylab.org
phone: 949.385.2436
office: 3134B Nat. Sci. I

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