open force field

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Science Updates


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