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- Interactive MD basis (engine: OpenMM; forcefield: AMBER md) works to keep interactions physically reasonable; - real-time validation of protein backbone and sidechain geometry; - continuously updated crystallographic maps. (4/17)

Tired of the usual online cooking classes? Check out the new PLUMED Masterclass: a series of virtual and interactive lectures on @zoom_us focused on basic and advanced topics in #moleculardynamics #compchem #OpenSource. Places are limited! Register now: plumed.org/masterclass

David de Sancho If you wait for the Ampere cards, there is a new feature called MIG. You can partition your physical card into I think 8 virtual cards and run one MD in each partition assuming you have enough memory. As soon as we get our hands on one, we will try to test Amber and remd there

Our new preprint with The Rizzo Lab explores simulations of #SARSCoV2 spike RBD opening dynamics, pathways, free energy landscapes, mutations and virtual screening to probe a conserved hinge region. Thanks AmaroLab for initial models! doi.org/10.26434/chemr…

The 2021 Amber developers meeting has begun! held virtually for the first time..

AMBER md First of three!

Our most recent paper with Dan Raleigh is out in JPC-B: interactions in protein denatured state probed via combination of expt and AMBER md alchemical free energy. pubs.acs.org/doi/full/10.10… JPC B Papers StonyBrookChemistry LauferCenter

prepareforleap: An automated tool for fast PDB-to-parameter generation doi.org/10.1002/jcc.26… #CPPTRAJ #AMBERMD

Amber-Developers meeting near Tampa, Florida! Last night sunset, this morning’s sunup, and developers still sleepy.

At the Amber developers meeting. Nice to see colleagues and friends in person again! Looking forward to science and software discussions. #ambermd #compchem

2022 Amber developers meeting. It was awesome to spend valuable time with these folks and see all the cool things coming into Amber soon. #CompChem AMBER md ACS COMP

Nice to see our review on recent literature for QM in bio out. #compchem #quantum #machinelearning #drugdesign

I am honoured to have been elected as a member of the World Association of Theoretical and Computational Chemists (WATOC) Board. #WATOC2022 #ChemComp

Tom Cheatham receives the Gilda Loew Lectureship. Congratulations! #ISQBP2022

Our scientific commitee is made up by top Latin American researchers in their fields, all of them focused on the dissemination of science and scientific collaboration throughout the world

So excited to be working with Andreas Goetz (@[email protected]) York Group LBSR and Metin Aktulga on this CSSI project! Amping up AMBER! AMBER md bit.ly/3SHJmnd U.S. National Science Foundation MolSSI

Having fun with the San Diego Supercomputer Center student cluster competition team. #HPC #SC22

AMBER developers meeting 2023

Happening now! Alberto Perez killing it at the AMBER md conference #compchem UF Chemistry