Fred salsbblue.bsky.social Profile
Fred salsbblue.bsky.social

@salsb

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computational biophysicist; professor of physics & grad program director at Wake Forest University; EiC, Journal of Biomolecular Structure & Dynamics.

Winston-Salem, NC
Joined May 2007
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@salsb
Fred salsbblue.bsky.social
4 months
I am happy to announce that as of Nov 1, I will be the Editor-in-Chief of the Journal of Biomolecular Structure & Dynamics! I am excited to take on this role and to contribute to the journal’s growth in the coming years. (1/5)
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@salsb
Fred salsbblue.bsky.social
3 hours
Happy International Day of Women and Girls in Science!
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@salsb
Fred salsbblue.bsky.social
4 days
Investigating the thermostable protease Protease JJ through molecular dynamics. RoseTTAFold predicts a subtilisin-like sandwich structure, and MD simulations suggest stability at 60–90°C & strong interactions with BSA & β-casein #JBSD #MDsimulations 5/8
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@salsb
Fred salsbblue.bsky.social
4 days
This article investigates glucose transporter inhibition and pH-dependent dynamics via molecular dynamics. Protonation states modulate flavonoid binding; inhibitors occupy glucose-binding sites & stabilize structures, unlike non-inhibitors. #JBSD 4/8
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@salsb
Fred salsbblue.bsky.social
4 days
Now for predicting chromatin structure with simulations! Using an extended SBS model, they developed ChroMC, a freely available tool for chromatin modeling which suggests that non-reactive chromatin is key for accurate predictions in Drosophila #JBSD 3/8
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@salsb
Fred salsbblue.bsky.social
4 days
Molecular dynamics simulations suggest how mutations in β-Lactamase might drive antibiotic resistance. V84I & A184V mutations in IR-TEM β-Lactamase enhance Ω-loop flexibility. This allosteric regulation may be key to inhibitor resistance. #JBSD 2/8
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@salsb
Fred salsbblue.bsky.social
4 days
V43 Issue 3 of #JBSD is out! We are still clearing out a backlog of articles from before we refined our aims & scope, but I'll highlight a few relevant ones. #biophysics 1/8
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@salsb
Fred salsbblue.bsky.social
8 days
Those are all the articles I wanted to highlight in Vol 43 Issue 2 of #JBSD. Articles from more issues to come! 7/7
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@salsb
Fred salsbblue.bsky.social
8 days
MD simulations of E. coli Hsp70 find dynamic transitions between ADP- and ATP-bound states, confirming the allosteric link between NBD & SBD. Notably, the Lid domain shows a “double-hinged” conformation with unexpected flexibility. #JBSD 6/7
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@salsb
Fred salsbblue.bsky.social
8 days
A novel predictor for intrinsically disordered proteins harnesses random sequential amino acid profiles+ CIDER; by analyzing random physicochemical properties and order-promoting residue patterns, this approach overcomes challenges in prediction #JBSD 5/7
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@salsb
Fred salsbblue.bsky.social
8 days
Simulations of the E. coli FtsZ dimer suggest that GTP binding induces ~15° closure of helix H5 compared to GDP, modulating protofilament curvature and enhancing flexibility in the C-terminal IDR & SC2-HC2 regions. #MolecularDynamics #JBSD 4/7
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@salsb
Fred salsbblue.bsky.social
8 days
Oops. This is actually in Vol 43 Issue 2 #JBSD 3/7
@salsb
Fred salsbblue.bsky.social
11 days
I missed an article that I wanted to highlight in Vol 43 Issue 1: High-temp MD simulations suggest that salt bridges and Ca²⁺ binding drive the thermostability of Bacillus licheniformis α-amylase, unlike thermolabile Aspergillus niger α-amylase. #JBSD
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@salsb
Fred salsbblue.bsky.social
8 days
This article using MD simulations suggests that ibuprofen disrupts POPC bilayer structure—raising area per lipid, MSD, and chain order while lowering free energy barriers for water/H₂O₂ permeation. #JBSD 2/7
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@salsb
Fred salsbblue.bsky.social
8 days
V43 Issue 2 of #JBSD is out! We are still clearing out a backlog of articles from before we refined our aims & scope, but I'll highlight a few relevant ones. 1/7
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@salsb
Fred salsbblue.bsky.social
10 days
RT @AIP_Publishing: Check out this message 💬 from the founding Editor-in-Chief of APL Computational Physics, Xiaosong Li! Learn more 👇 htt…
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@salsb
Fred salsbblue.bsky.social
11 days
I missed an article that I wanted to highlight in Vol 43 Issue 1: High-temp MD simulations suggest that salt bridges and Ca²⁺ binding drive the thermostability of Bacillus licheniformis α-amylase, unlike thermolabile Aspergillus niger α-amylase. #JBSD
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@salsb
Fred salsbblue.bsky.social
12 days
In the last article that I will highlight in Vol 43 issue 1, simulations suggest that high methanol/ethanol concentrations and elevated temperature trigger lid opening in G210C lipase, increasing flexibility while preserving the active site. #JBSD 6/n
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@salsb
Fred salsbblue.bsky.social
12 days
Dielectric studies uncover two distinct relaxation modes in aqueous lysine, highlighting water–lysine interactions. Temperature-frequency analyses reveal how hydrogen bonding and Lys-Lys binding shape key thermodynamic parameters. #JBSD 5/n
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@salsb
Fred salsbblue.bsky.social
12 days
Simulations suggest how enzymes, like lipase, stay active in non-aqueous solutions. While lysozyme destabilizes, lipase remains functional by confining structural changes away from its active site. #JBSD 4/n
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@salsb
Fred salsbblue.bsky.social
12 days
Another set of molecular dynamics simulations suggest that interlaced Aβ40/Aβ42 fibrils are more stable than homogeneous Aβ40 fibrils. Enhanced packing and C-terminal stacking drive this structural stability. 3/n
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@salsb
Fred salsbblue.bsky.social
12 days
We have a molecular dynamics study relevant to TB which suggests that Mtb, the disordered MazE7 antitoxin stabilizes upon MazF7 toxin and DNA binding, preventing accidental toxin activation. 2/n
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