Reposted by Jas Kalayan
Interested in solvation free energies of small molecules and proteins?
The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST):
doi.org/10.33011/liv...
#compchem
The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST):
doi.org/10.33011/liv...
#compchem
August 14, 2025 at 4:45 PM
Interested in solvation free energies of small molecules and proteins?
The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST):
doi.org/10.33011/liv...
#compchem
The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST):
doi.org/10.33011/liv...
#compchem
Reposted by Jas Kalayan
Big update to @jhmchem.bsky.social's preprint on "Computing solvation free energies of small molecules with first principles accuracy" now available on arXiv: arxiv.org/abs/2405.181... #compchem 🧵
Computing hydration free energies of small molecules with first principles accuracy
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. The free ene...
arxiv.org
July 1, 2025 at 10:51 AM
Big update to @jhmchem.bsky.social's preprint on "Computing solvation free energies of small molecules with first principles accuracy" now available on arXiv: arxiv.org/abs/2405.181... #compchem 🧵
Reposted by Jas Kalayan
Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585
Engineering Supercomputing Platforms for Biomolecular Applications
A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVID...
arxiv.org
June 19, 2025 at 5:16 PM
Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585
Reposted by Jas Kalayan
AlphaFold is amazing but gives you static structures 🧊
In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃
Code: github.com/KULL-Centre/...
Colab: github.com/matteo-cagia...
In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃
Code: github.com/KULL-Centre/...
Colab: github.com/matteo-cagia...
April 17, 2025 at 7:11 PM
AlphaFold is amazing but gives you static structures 🧊
In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃
Code: github.com/KULL-Centre/...
Colab: github.com/matteo-cagia...
In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃
Code: github.com/KULL-Centre/...
Colab: github.com/matteo-cagia...
Reposted by Jas Kalayan
Some exciting news, folks.
@timcoulson.bsky.social and I have a new science podcast launching soon. Please do follow the account for updates. More details coming very soon!
@timcoulson.bsky.social and I have a new science podcast launching soon. Please do follow the account for updates. More details coming very soon!
We (Tim Coulson & Syma Khalid) are launching a new science podcast. We will discuss recently published work of world leading scientists in an accessible and non-technical style. Topics will include, AI, search for alien life, latest treatments for diseases, quantum computers, science of football.
January 26, 2025 at 6:53 PM
Some exciting news, folks.
@timcoulson.bsky.social and I have a new science podcast launching soon. Please do follow the account for updates. More details coming very soon!
@timcoulson.bsky.social and I have a new science podcast launching soon. Please do follow the account for updates. More details coming very soon!
Reposted by Jas Kalayan
Favourite paper of 2001
"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings" by Lipinski et al. (1/3)
www.sciencedirect.com/science/arti...
"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings" by Lipinski et al. (1/3)
www.sciencedirect.com/science/arti...
There has been so much great science published over the last decades. I thought it would be interesting to look back at my favourite paper from each year, starting this millenium.
Buckle up for ~1 a day!
Buckle up for ~1 a day!
December 22, 2024 at 7:07 PM
Favourite paper of 2001
"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings" by Lipinski et al. (1/3)
www.sciencedirect.com/science/arti...
"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings" by Lipinski et al. (1/3)
www.sciencedirect.com/science/arti...