Eles são mais abrangentes na realidade
November 4, 2026 at 2:55 PM
Eles são mais abrangentes na realidade
This project represents the first use of either the Chain Coordinate with AMBER Lipid21 and the first use of the HMMM with anything except CHARMM. GROMACS topology files for Lipid21 and Slipids can be found here:
github.com/ErikPoppleto...
github.com/ErikPoppleto...
GitHub - ErikPoppleton/Amber_HMMMM: Conversion scripts and Gromacs forcefield files for the Highly Mobile Membrane Mimetic Model (HMMMM) in Amber Lipid21
Conversion scripts and Gromacs forcefield files for the Highly Mobile Membrane Mimetic Model (HMMMM) in Amber Lipid21 - ErikPoppleton/Amber_HMMMM
github.com
October 27, 2026 at 1:00 PM
This project represents the first use of either the Chain Coordinate with AMBER Lipid21 and the first use of the HMMM with anything except CHARMM. GROMACS topology files for Lipid21 and Slipids can be found here:
github.com/ErikPoppleto...
github.com/ErikPoppleto...
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
October 25, 2026 at 6:46 AM
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
October 25, 2026 at 6:46 AM
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER #NeuroDegeneration 🧪🧠
https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
October 25, 2026 at 8:01 AM
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER #NeuroDegeneration 🧪🧠
https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
https://www.biorxiv.org/content/10.64898/2026.10.24.761505v1
g4dn, g5, or g6: which instance should run your simulation?
The answer depends on system size, GPU memory, and how long you can wait. We wrote a selection guide for GROMACS molecular dynamics on AWS.
#GROMACS #HPC #AWS
yobitel.hashnode.dev/how-do-you-c...
The answer depends on system size, GPU memory, and how long you can wait. We wrote a selection guide for GROMACS molecular dynamics on AWS.
#GROMACS #HPC #AWS
yobitel.hashnode.dev/how-do-you-c...
Which g4dn, g5, or g6 instance should you use for GROMACS?
Picking the wrong GPU instance crashes your GROMACS run or adds weeks to your deadline. Compare g4dn, g5, and g6 on memory, throughput, and power.
yobitel.hashnode.dev
October 23, 2026 at 8:30 AM
g4dn, g5, or g6: which instance should run your simulation?
The answer depends on system size, GPU memory, and how long you can wait. We wrote a selection guide for GROMACS molecular dynamics on AWS.
#GROMACS #HPC #AWS
yobitel.hashnode.dev/how-do-you-c...
The answer depends on system size, GPU memory, and how long you can wait. We wrote a selection guide for GROMACS molecular dynamics on AWS.
#GROMACS #HPC #AWS
yobitel.hashnode.dev/how-do-you-c...
AI job: 'Clinical, Microbiome & Translational Research Scientist (PhD)' at Micro1, location Remote (HARD)
#aijobs #artificialintelligence #jobs #technology #ai
#aijobs #artificialintelligence #jobs #technology #ai
Clinical, Microbiome & Translational Research Scientist (PhD) | Apply on Job
Required Skills: computational chemistry, molecular simulations, python, gaussian, gromacs, lammps, amber, orca, psi4, cheminformatics, electronic structure methods, scientific sof
jobs.micro1.ai
October 22, 2026 at 10:06 AM
AI job: 'Clinical, Microbiome & Translational Research Scientist (PhD)' at Micro1, location Remote (HARD)
#aijobs #artificialintelligence #jobs #technology #ai
#aijobs #artificialintelligence #jobs #technology #ai
Authors published a paper in Biorxiv, they used GROMACS in the study. Including #RRIDs will make this less ambiguous.
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #methodsmatter
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #methodsmatter
Decoding Clade-Specific bNAb–HIV-1 Env Interactions Using Machine Learning
www.biorxiv.org
October 21, 2026 at 12:00 PM
Authors published a paper in Biorxiv, they used GROMACS in the study. Including #RRIDs will make this less ambiguous.
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #methodsmatter
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #methodsmatter
AI job: 'Life Sciences Research Scientist (PhD): Wet Lab & Computational Biology' at Micro1, location Remote (HARD)
#ai #aijobs #jobs #artificialintelligence #technology #biology
#ai #aijobs #jobs #artificialintelligence #technology #biology
Life Sciences Research Scientist (PhD): Wet Lab & Computational Biology | Apply on Job
Required Skills: computational chemistry, molecular simulations, python, gaussian, gromacs, lammps, amber, orca, psi4, cheminformatics, electronic structure methods, scientific sof
jobs.micro1.ai
October 19, 2026 at 10:06 AM
AI job: 'Life Sciences Research Scientist (PhD): Wet Lab & Computational Biology' at Micro1, location Remote (HARD)
#ai #aijobs #jobs #artificialintelligence #technology #biology
#ai #aijobs #jobs #artificialintelligence #technology #biology
45–90 USD/hr | Fully Remote STEM Expert – Chemistry & Computational Chemistry (PhD)
Micro1 is taking on PhD chemists as contractors.
✅ Grading reaction mechanisms and simulation setups
✅ Python plus Gaussian, ORCA or GROMACS
👉 Apply: nearskill.in/jobs/stem-ex...
#aijobs #remotejobs #hiring
Micro1 is taking on PhD chemists as contractors.
✅ Grading reaction mechanisms and simulation setups
✅ Python plus Gaussian, ORCA or GROMACS
👉 Apply: nearskill.in/jobs/stem-ex...
#aijobs #remotejobs #hiring
STEM Expert – Chemistry & Computational Chemistry… | $45–90/hr | Remote – NearSkill
STEM Expert – Chemistry & Computational Chemistry (PhD) at Micro1. Structured fields for skills and pay; the application completes on the employer's side.
nearskill.in
October 16, 2026 at 8:36 AM
45–90 USD/hr | Fully Remote STEM Expert – Chemistry & Computational Chemistry (PhD)
Micro1 is taking on PhD chemists as contractors.
✅ Grading reaction mechanisms and simulation setups
✅ Python plus Gaussian, ORCA or GROMACS
👉 Apply: nearskill.in/jobs/stem-ex...
#aijobs #remotejobs #hiring
Micro1 is taking on PhD chemists as contractors.
✅ Grading reaction mechanisms and simulation setups
✅ Python plus Gaussian, ORCA or GROMACS
👉 Apply: nearskill.in/jobs/stem-ex...
#aijobs #remotejobs #hiring
Why does a 6 hour simulation take 54 hours to finish?
Because 48 of them are spent in the cluster queue. Queue time never shows up in a benchmark, but it decides whether a project fits a grant period.
Why molecular dynamics labs are moving to cloud GPUs: dev.to/yobitel/why-...
#GROMACS #HPC
Because 48 of them are spent in the cluster queue. Queue time never shows up in a benchmark, but it decides whether a project fits a grant period.
Why molecular dynamics labs are moving to cloud GPUs: dev.to/yobitel/why-...
#GROMACS #HPC
Why Is Molecular Dynamics Research Moving to Cloud GPUs?
Molecular dynamics research is moving to cloud GPUs because the hardware available on-premises has...
dev.to
October 16, 2026 at 7:47 AM
Why does a 6 hour simulation take 54 hours to finish?
Because 48 of them are spent in the cluster queue. Queue time never shows up in a benchmark, but it decides whether a project fits a grant period.
Why molecular dynamics labs are moving to cloud GPUs: dev.to/yobitel/why-...
#GROMACS #HPC
Because 48 of them are spent in the cluster queue. Queue time never shows up in a benchmark, but it decides whether a project fits a grant period.
Why molecular dynamics labs are moving to cloud GPUs: dev.to/yobitel/why-...
#GROMACS #HPC
Kernel-Level Constant-Potential Molecular Dynamics in GROMACS https://arxiv.org/abs/2610.15733
October 14, 2026 at 4:30 PM
Kernel-Level Constant-Potential Molecular Dynamics in GROMACS https://arxiv.org/abs/2610.15733
Sheng Bi, Mathieu Salanne, Jun Cheng, Guang Feng: Kernel-Level Constant-Potential Molecular Dynamics in GROMACS https://arxiv.org/abs/2610.15733 https://arxiv.org/pdf/2610.15733 https://arxiv.org/html/2610.15733
October 14, 2026 at 6:56 AM
Sheng Bi, Mathieu Salanne, Jun Cheng, Guang Feng: Kernel-Level Constant-Potential Molecular Dynamics in GROMACS https://arxiv.org/abs/2610.15733 https://arxiv.org/pdf/2610.15733 https://arxiv.org/html/2610.15733
Authors published a paper in Biorxiv, they used GROMACS in the study. Including #RRIDs will make this less ambiguous.
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #OpenScience
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #OpenScience
www.biorxiv.org
October 14, 2026 at 12:00 PM
Authors published a paper in Biorxiv, they used GROMACS in the study. Including #RRIDs will make this less ambiguous.
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #OpenScience
SciScore made a table with this resource, see “Automated Services” module (download as csv, xml or #jats) #RRID #OpenScience
👉 Don't miss the next @bioexcelcoe.bsky.social #Webinar with 〰️Carter! @carterjwilson.bsky.social @mpi-nat.bsky.social #GROMACS #proteins #PMX
📢 Join us for our next webinar where Carter J. Wilson from @compbiophys.bsky.social will present our latest work on quantifying covalent modifications in #proteins
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
September 29, 2026 at 1:32 PM
👉 Don't miss the next @bioexcelcoe.bsky.social #Webinar with 〰️Carter! @carterjwilson.bsky.social @mpi-nat.bsky.social #GROMACS #proteins #PMX
DSSNA: An Open-Source GROMACS Module for Automated Analysis of Nucleic Acid Secondary and Tertiary Structure in Molecular Dynamics Simulations https://www.biorxiv.org/content/10.64898/2026.09.25.754511v1
September 28, 2026 at 3:46 AM
DSSNA: An Open-Source GROMACS Module for Automated Analysis of Nucleic Acid Secondary and Tertiary Structure in Molecular Dynamics Simulations https://www.biorxiv.org/content/10.64898/2026.09.25.754511v1
DSSNA: An Open-Source GROMACS Module for Automated Analysis of Nucleic Acid Secondary and Tertiary Structure in Molecular Dynamics Simulations https://www.biorxiv.org/content/10.64898/2026.09.25.754511v1
September 28, 2026 at 3:46 AM
DSSNA: An Open-Source GROMACS Module for Automated Analysis of Nucleic Acid Secondary and Tertiary Structure in Molecular Dynamics Simulations https://www.biorxiv.org/content/10.64898/2026.09.25.754511v1
📢 Join us for our next webinar where Carter J. Wilson from @compbiophys.bsky.social will present our latest work on quantifying covalent modifications in #proteins
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
September 25, 2026 at 8:49 AM
📢 Join us for our next webinar where Carter J. Wilson from @compbiophys.bsky.social will present our latest work on quantifying covalent modifications in #proteins
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
I had been trying to get access to a B200 GPU to run a GROMACS benchmark, today got a notification of availability from Verda cloud and thanks to EESSI was able to run the benchmark from a freshly provisioned VM in less than 2 euro 😏, so thanks @eessi.bsky.social !
September 22, 2026 at 3:03 PM
I had been trying to get access to a B200 GPU to run a GROMACS benchmark, today got a notification of availability from Verda cloud and thanks to EESSI was able to run the benchmark from a freshly provisioned VM in less than 2 euro 😏, so thanks @eessi.bsky.social !
'Tutorial for Atomistic and Coarse-Grained Simulations of Membrane-Nanoplastic Interactions Using GROMACS' from The Journal of Physical Chemistry B is an open access #ACSEditorsChoice.
📖 Read the article: buff.ly/oAbgeXa
📖 Read the article: buff.ly/oAbgeXa
September 4, 2026 at 12:02 PM
'Tutorial for Atomistic and Coarse-Grained Simulations of Membrane-Nanoplastic Interactions Using GROMACS' from The Journal of Physical Chemistry B is an open access #ACSEditorsChoice.
📖 Read the article: buff.ly/oAbgeXa
📖 Read the article: buff.ly/oAbgeXa
I can’t believe I’m burning ATP posting about this featherweight pipsqueak and his bullshit while our GROMACS runs are cranking away. Basta! No more on this
August 22, 2026 at 9:31 AM
I can’t believe I’m burning ATP posting about this featherweight pipsqueak and his bullshit while our GROMACS runs are cranking away. Basta! No more on this
Gaussian Accelerated Molecular Dynamics in GROMACS https://www.biorxiv.org/content/10.64898/2026.08.10.743837v1
August 11, 2026 at 3:46 AM
Gaussian Accelerated Molecular Dynamics in GROMACS https://www.biorxiv.org/content/10.64898/2026.08.10.743837v1
Gaussian Accelerated Molecular Dynamics in GROMACS https://www.biorxiv.org/content/10.64898/2026.08.10.743837v1
August 11, 2026 at 3:46 AM
Gaussian Accelerated Molecular Dynamics in GROMACS https://www.biorxiv.org/content/10.64898/2026.08.10.743837v1
🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊 #gromacs #diffdock #chimerax #moleculardynamic #alphafold
Assessing TEM, CTX-M, and KPC2 With Molecular Docking and Molecular Dynamic Simulation | Everyday Is A School Day
🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊
www.kenkoonwong.com
February 22, 2026 at 3:49 AM
🧬 Testing beta-lactamase resistance with AlphaFold + DiffDock + GROMACS! Watch clavulanic acid bind TEM-5, CTX-M-15, KPC-2, and get rejected by TEM-30. Simulation confirms biology! 🔬💊 #gromacs #diffdock #chimerax #moleculardynamic #alphafold