[AMBER] AMBER Free Energy Update

From: Darrin York via AMBER <amber.ambermd.org>
Date: Mon, 16 Jan 2023 12:24:44 -0500

Dear Amber Community,

We excited to communicate a number of new methods and important advances
in AMBER's alchemical free energy capability.  These include:

1.  robust softcore potentials that form part of a new framework for the
design of optimized alchemical transformation pathways:

2.  alchemically enhanced sampling (ACES) method for increased
precision: https://doi.org/10.1021/acs.jctc.2c00697

3.  first-generation automated workflow for production free-energy
simulation setup and analysis (ProFESSA):

Updated links to related papers can be found here:

We are now working to put together some useful updated tutorials for how
the new methods can be used - and I will provide updates as they become
available.  We would greatly appreciate constructive comments and
discussion from all of you using these tools to solve problems in the field!

Related to this - *we also have a new open Postdoctoral position**at the
LBSR* to work on cutting-edge of development of next-generation
alchemical free energy methods and quantum/machine learning force fields
for drug discovery:


Scientists with interest/experience with free energy simulation methods,
machine-learning potentials, or GPU programming encouraged to apply!

Best wishes to all in the New Year!

Darrin York

Darrin M. York                    : Distinguished Professor
                                   : Henry Rutgers University Chair
Institute for Quantitative        :
    Biomedicine and Department of  : Director, Laboratory for
    Chemistry & Chemical Biology   :    Biomolecular Simulation Research
Rutgers, the State University     :Darrin.York.rutgers.edu
    of New Jersey                  :    fax:     +1-732-445-4320
174 Frelinghuysen Road            :    phone:   +1-848-445-5199
Piscataway, NJ 08854   USA        :http://theory.rutgers.edu
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Received on Mon Jan 16 2023 - 09:30:02 PST
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