News
Webinar by Yuanqing Wang: Graph Nets for partial charge prediction (Oct 14, 2019)
Posted on 4 Oct 2019
by Karmen Condic-Jurkic
Yuanqing Wang (MSKCC) will talk about his ongoing work on applying machine learning techniques for fast prediction of atomic charges on Oct 14 at 1 pm (ET).
Webinar by Falk Hoffmann: Using NMR relaxation data to improve the dynamics of methyl groups in AMBER and CHARMM force fields (Sep 20, 2019)
Posted on 5 Sep 2019
by Karmen Condic-Jurkic
Falk Hoffmann will give a webinar on Sep 20 at 11 am (EDT) about his recent study on methyl group dynamics in amino acid side-chains using MD simulations and NMR relaxation rates
Webinar by Chuan Tian: ff19SB - Amino acid specific protein backbone parameters trained against quantum mechanics energies in solution (Sep 12, 2019)
Posted on 3 Sep 2019
by Karmen Condic-Jurkic
Chuan Tian presents his work on the latest version of Amber force field (ff19SB) at 1 pm (ET) on Sep 12
Webinar by Pankaj R. Daga: Data Curation - The Forgotten Practice in The Era of AI (Sep 13, 2019)
Posted on 19 Aug 2019
by Karmen Condic-Jurkic
Pankaj R. Daga will give a talk at UC Irvine on Sep 13 at 11 am (PT) about importance of data curation in the age of AI
Webinar by Vytautas Gapsys: Benchmarking binding free energy calculations for protein-ligand systems (Aug 21, 2019)
Posted on 19 Aug 2019
by Karmen Condic-Jurkic
Vytautas Gapsys will give a talk at UC Irvine on Aug 21 at 11 am (PT) on his work on binding free energy calculations.
The Open Force Field Toolkit 0.5.0, adding GBSA support
Posted on 16 Aug 2019
by Jeff Wagner
Major OFF Toolkit milestone, adding support for implicit solvation.
Aug 2019 Open Force Field Consortium Workshop
Posted on 30 Jun 2019
by Karmen Condic-Jurkic
Second Open Force Field Consortium Workshop in San Diego, August 30-31 (Sep 1), 2019.
Webinar by Chaya Stern: Fragmenting molecules for QC torsion drives (Jun 4, 2019)
Posted on 24 May 2019
by Karmen Condic-Jurkic and Chaya Stern
Chaya Stern gives a webinar about her work done on molecular fragmentation and torsion drive pipeline on Jun 4 at 11 am (EDT)
The 0.2.0 Toolkit release, now with RDKit support!
Posted on 8 Apr 2019
by Jeff Wagner
Release of major new toolkit version, with open-source cheminformatics support.
Open Force Field Initiative applies for NIH funding
Posted on 16 Mar 2019
by John Chodera
The Open Force Field Initiative has applied for NIH R&D funding to produce modern toolkits and high-quality biomolecular force fields to model complex heterogeneous biomolecular systems