AMBER md
@ambermdprog
Amber is a suite of biomolecular simulation programs.
Może Ci się spodobać
Happening now! @Al__Perez killing it at the @ambermdprog conference #compchem @UFChemistry
Hi @LatinXChem, this is my work "Design and Application of Unnatural Base Pairs (UBPs) for Genetic Alphabet Expansion toward Semi-Synthetic Organism: A Classical MD approach" #LatinXChem22 #LXChemBio #BIO116 #MD #PolarizableForceField @CisnerosRes
So excited to be working with @awgoetz @darrinyork_lbsr and Metin Aktulga on this CSSI project! Amping up AMBER! @ambermdprog bit.ly/3SHJmnd @NSF @MolSSI_NSF
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
I am honoured to have been elected as a member of the World Association of Theoretical and Computational Chemists (WATOC) Board. #WATOC2022 #ChemComp
Nice to see our review on recent literature for QM in bio out. #compchem #quantum #machinelearning #drugdesign
Our mini-review on QM in the biological sciences is just out! bit.ly/3P8Z9dx @MaduManathunga @awgoetz
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 @ambermdprog @ACSCOMP
At the Amber developers meeting. Nice to see colleagues and friends in person again! Looking forward to science and software discussions. #ambermd #compchem
Amber-Developers meeting near Tampa, Florida! Last night sunset, this morning’s sunup, and developers still sleepy.
prepareforleap: An automated tool for fast PDB-to-parameter generation doi.org/10.1002/jcc.26… #CPPTRAJ #AMBERMD
Our most recent paper with Dan Raleigh is out in JPC-B: interactions in protein denatured state probed via combination of expt and @ambermdprog alchemical free energy. pubs.acs.org/doi/full/10.10… @jpcb_papers @SBUChemistry @LauferCenter
The 2021 Amber developers meeting has begun! held virtually for the first time..
Our new preprint with @RobCRizzo 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…
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
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
- Interactive MD basis (engine: @openmm_toolkit; forcefield: @ambermdprog) works to keep interactions physically reasonable; - real-time validation of protein backbone and sidechain geometry; - continuously updated crystallographic maps. (4/17)
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