Make the molecules that matter with accurate, efficient, and easy-to-run FEP calculations
In this article, we take a deep dive into the unique technical features of Cresset’s accessible Free Energy Perturbation solution, ...
On Friday 23rd June, we were proud to sponsor our second virtual event of the year, in partnership with the Boston Area Group for Informatics and Modeling (BAGIM) and their equivalent group in San Diego, SAGIM.
To present at the session, we recommended David Mobley, Professor of Pharmaceutical Sciences at University of California, Irvine, and Primary Investigator at Open Force Field. The Open Force Field Initiative (OpenFF) is a network of academic and industry researchers working together to advance science and infrastructure required for building the next generation of small molecule and biomolecular force fields.
During the recent event, David presented an update on the current projects and upcoming plans within OpenFF. Thank you very much to David for his efforts in delivering such an interesting and engaging session. If the topic is of interest to you, we would very much recommend that you catch up, via the session recording at the end of this page.
A Cresset, we use our own XED force field extensively to deliver many key CADD software functions including ligand alignment, scaffold hopping and Electrostatic Complementarity™ calculations. However, for simulations such as Molecular Dynamics and Free Energy Perturbation (FEP) a non-XED force field is needed. Since 2020, we’ve been working in close collaboration with Open FF, in support of the development and improvements of their force fields. Flare™ users have access to several OpenFF versions as a force field option for both FEP and Molecular Dynamics calculations. We’ve designed the interface so that adding the latest cutting-edge versions of OpenFF can take place, as soon as they become available, without having to wait for the next Flare release.
Force fields provide critical infrastructure underlying a broad range of molecular modeling for drug discovery. In the past several years, OpenFF built a variety of force field fitting infrastructure, tools and datasets which help automate the force field fitting and improvement process, facilitating open science. OpenFF is also now widely being used and tested for free energy calculations in industry. In this session, David provided an update on the OpenFF Initiative's progress and plans, including highlights and insights from their force field progress so far, information on their next steps, and updates on adjacent efforts which are taking advantage of their infrastructure to explore new areas of science. He also briefly discussed the Open Free Energy project, which uses OpenFF energy models in the context of open-source free energy calculations.
The Boston Area Group for Informatics and Modeling (BAGIM) is an active group of Boston area scientists bringing together people from the diverse fields of modeling and informatics to impact health and life sciences. BAGIM strives to create a forum for great scientific discussions, covering a wide range of topics, highly relevant to the work that Cresset does, including computational chemistry, drug discovery, protein structure, molecular modeling, structure-based drug design, and software tools.