#pymol
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fossilized mud tubes and active site from P. cubensis PsiM that looks just like it
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1/8/23 - not completely done but made a start teaching myself how to use pymol to make a pic of my protein for my master's thesis!
#my posts#biochemsitry#biology#studyblr#pymol#ugh i cant get all the residues to show in one high quality image riperonis#more youtube tutorials i think
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the curse of wanting to work on 2 fics at once just grabbed me by the throat
#RISE ABOVE RISE ABOVE!!!!!#it's ALWAYS when i'm in school it's ALWAYS when i have 254 other priorities it's ALWAYS when i have no time 😭#structural biology of proteins at 1 😒 don't make me get out the pymol#*delete later
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guys it’s friday that means i stay up all night
#lina speaks#for homework though :(#got that physics practice exam to do#and i can’t figure out how to use pymol. got that project to do
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PYMOL+LIVCON CAPSULE help to control bleeding in just two days and itching and irritation in 3-4 days.
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tbhk but they're lab-based phd students- because sometimes you just need to make the most self-indulgent au you can think of
nene
marine microbiology
talks to her culture plates, swears it makes them grow faster
tries to put cute labels on her samples then can’t remember what ANY of her shorthand means the next day
forgets her pass and gets locked out at least once a day
algae clip-art in all of her presentations
sings in the microscope room, thinks nobody can hear her singing in the microscope room
once thought she’d re-written scientific dogma then realised she’d put a decimal point in the wrong place
thinks transcriptomics is witchcraft. is currently doing transcriptomics.
brings chocolates for the rest of the lab, is everyone’s favourite because of it
became best friends with aoi when they somehow managed to double-book the flow cytometer
could read those papers she’s been saving for weeks, OR she could spend two hours changing the colour scheme on her figures
amane
materials chemistry, probably something space-exploration-aligned
pure synthesis, if it’s bigger than a kilodalton then he doesn’t want it anywhere near him
if there is an unlabelled round-bottom flask in the lab freezer then there’s a 90% chance it belongs to him. claims he can tell the chemicals apart by Vibes alone (amane voice: nmr is for Weaklings)
worlds messiest fume hood, yet somehow the worlds most immaculate desk-space. (currently the biggest scientific mystery the rest of the lab is working towards)
will tell people (read: kou) that biochem isn’t real chemistry just to cause problems
really good at teaching project students
also really good at scaring the project students by pretending to drink the toxic chemicals
extensive lanyard pin collection
nobody has ever actually seen him go home
has a set of glassware-themed coffee mugs. much debate as to whether or not he just stole them from the lab.
kou
structural biology
just a guy and his 10 litre E.coli grow-up
once spilled an vat of LB all over the bacteria room. legend has it the stains are still there to this day
banned teru from the cryoEM room after he walked in and the entire setup almost crashed
likes modelling structures, wonders why his computer is always running so slowly, fails to consider that the 5 pymol projects he has open at all times may have something to do with it
serial offender for walking home still wearing his goggles
thinks mammalian cell work is witchcraft
incredibly chaotic labwork processes, still somehow gets the results anyway. most common saying: ‘this is not going in the methods section’
once dropped his earring into the liquid nitrogen tank, has still not lived it down
has a framed photo of his first crystal on his desk
ongoing war with mitsuba over whether electron microscopy is real microscopy or not
keeps taking on side projects for other people, has yet to realise that this may be the reason he never gets to go home on time
teru
molecular biology
theory x1000, ask him a question after his presentation and there’s a 90% chance he’s got a bonus slide already prepared to answer it
benchwork also x1000, that person who asks ‘oh can i try?’ and gets amazing results first time on the experiment you’ve been trying to get right for weeks.
cell culture x0, banned from the tissue culture room, WILL contaminate any flask put within 5 feet of him
the machines hate him. the centrifuge keeps trying to eat his samples. the plate reader breaks on him at least once a week.
serial weekender
stickler for lab safety, can and will send out threatening emails reminding people to wear their gloves and lab coats
once drew the entire signalling cascade for his target molecule from memory on the whiteboard in a lab meeting and it was impressive enough that nobody has wiped it off yet
keeps doing horrendous timecourses, can be found taking plate readings at stupid o clock in the morning
aoi
immunology
the flow panels she manages to pull off are a constant subject of awe and horror
likes working weekends because it means nobody can hear her verbally threatening her cell cultures when they’re not behaving
can fit a scary amount of information onto the lid of an eppendorf tube
when stressed can be found hiding out in the plant biology greenhouses. has made friends with some genetically modified tomatoes
rocks up to the lab meeting with publication-ready figures for an experiment she did yesterday
the source of 90% of the passive aggressive post-it notes around the lab
everyone dreads her post-presentation questions. will dissect your experiments and do it with a smile.
started off working normal hours but has gradually become borderline nocturnal over time
teru contaminated her cells once, has been using it as leverage to make him collect things from stores for her ever since
keeps giving akane’s email to sales reps instead of her own so she can get free stuff without ever being contacted by them again
akane
biophysics
scary single molecule data, deliberately puts huge equations on his presentations so nobody will ask him questions
might as well get paid lab tech wages too, chronically stuck on stock solution duty
crashed the lab computer trying to run one of his datasets on it
the only reason the lab has a booking system for the equipment. anarchy would prevail if he wasn’t around.
will go off to do photobleaching experiments and emerge hours later looking like a cave creature
keeps having to fix the equipment that teru breaks
perpetually receiving emails meant for aoi by people who got their names mixed up
also perpetually receiving emails from the company sales reps who aoi told his email to so she wouldn’t have to deal with them
says he needs to stop working weekends, then suddenly it’s saturday and he’s stuck in the microscope room with teru again
has somehow acquired a small army of project students (none of them are studying the same thing as him)
incubation time= coffee time
mitsuba
cell biology
made a cell line, treats it like it’s his baby
trust issues, won’t let ANYONE share his reagents. serial pipette hoarder.
neat lab book, can still somehow never find where he put his protocols or what concentrations he used his antibodies at
could probably win an award for his immunofluorescence images, someone automatically turns the lights off when it’s his turn to present in lab meetings bc he’s guaranteed to have cool microscopy to show
thinks bacteria work is disgusting. ensures kou knows this.
[emerging from a 5-hour session in the microscope room] what day is it?????
loves his work, doesn’t act like it (the reagents smell bad. the lab benches are dirty. people keep using the milk he brought to put in the fridge. nobody cleans the water bath. if there’s nothing to complain about, he’ll make something.)
threatens to move to industry at least once a day
outright refuses to do weekends
found the perfect colour scheme for his graphs, considers this the highlight of his entire degree
any minor inconvenience is an excuse to go to the cafe on campus
natsuhiko
innate immunity, infection
zebrafish models
nobody is sure if he bought a tie-dye lab coat or if it’s just that badly stained
has absolutely named his fish (doesn’t actually remember which is which, but the sentiment is there)
forever followed by a gaggle of project students. is constantly reminding them to do as he says, not as he does
incubation times are a suggestion, not a rule (read: keeps getting distracted and leaving his experiments way longer than necessary)
convinced he’s going to be patient zero of the zombie apocalypse when he accidentally creates super-salmonella and infects himself
serial distractor, WILL chat to people while they’re in the middle of a 96-well plate
isn’t going to eat the LB agar, but the temptation is always there
someone bought him the ‘women want me, fish fear me’ hat for his birthday, keeps it on his desk
the confocal microscope hates to see him coming (5 hours is a short session when you’re trying to take z-stacks of an entire fish)
sakura
drug discovery
probably dabbles in synthesis, plays orchestral music while running columns bc apparently it gives them better separation
tea drawer in the office, WILL pull out an entire teapot during their incubation times
best dressed person in the lab, at all times
eternal struggle of dangly earrings versus the samples they’re leaning over
neat handwriting, still terrible at labelling eppendorfs (what are the lids so small for)
incubation times to the second
runs BIG experiments, has mastered the art of the plate plan. made a template which has somehow ended up distributed around the entire department
ceo of not replying to sales rep emails
mildly allergic to the nitrile gloves, the drawer below the tea drawer is the hand cream drawer
earphones + cell culture is the ideal de-stress activity
over-prepares for presentations, will spend 2 weeks rehearsing an informal flash talk
probably the only person who actually sends their lab coat to get washed
mei
tissue engineering
has designed all of her labmates a mug with terrible research-relevant science puns on them
invented side-projects, has probably got a collaboration ongoing with every other lab in the department
bought a label printer for her reagents, has way too much fun with it
thought a week-long experiment was bad? try two months
life goal is to get to try making DNA origami just to say she did it
keeps starting doodle chains on the lab whiteboard
experiment worked= sweet treat to celebrate
experiment failed= sweet treat to commiserate
probably did a masters in the microbiology department, they keep trying to convince her to switch projects back to them bc her streak plating was gallery-worthy
picks up her lab coat and 10 pens fall out of the pockets
sold her soul to parafilm
tsukasa
RNA therapeutics
goes in cell culture with no gloves, still somehow doesn’t get contamination
that one insane person who actually enjoys the stress of working with RNA
doesn’t even do SDS-PAGE but still has coomassie stain all over his lab coat
keeps launching dry ice rockets
homebrewed a microfluidics system in the lab, it makes weird noises at night and everyone is slightly terrified of it
keeps materialising in the corner of the microscope room when mitsuba is in the middle of taking images. the cause of many a dropped slide.
plots his data in excel
worlds worst file names. no system, no dates, just a keyboard smash and a prayer
who needs desk space when you can just move your laptop into the lab
gave into temptation and tasted the cell culture media once. it was disappointing
either the most incoherent presentation you’ve ever seen, or a major scientific breakthrough, no inbetween
#tbhk#jshk#toilet bound hanako kun#jibaku shounen hanako kun#i work in a lab so therefore i have to make the fictional characters who live in my brain also work in a lab#already inflicted this as a thread on twitter#so now you have to deal with it too
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I don't know if this blog is prion propaganda per say, but boy these things would give me every prion disease in existence
as impressive as it would be for you to get one of the versions of prion disease that exists in non-human mammals, prions are actually incredibly stable, which i think may be more than we can say about the structure of these peptonominations.
letter sequence in this ask matching protein-coding amino acids:
Idntknwifthislgisprinprpagandapersaytythesethingswldgivemeeveryprindiseaseineistence
protein guy analysis:
it may not be a prion, but this protein still looks deeply upsetting. there are side chains coming unacceptably close together, and at one point the loops are shown to intersect with each other. i have generally been using ChimeraX to look at these structures, but i was having a hard time figuring out how to measure the distances between some of the more concerning atoms. this is something i know how to do on PyMol, so i thought i could just switch softwares and figure it out easily. unfortunately, PyMol had a different strategy for showing the very close together side chains, and simply decided to represent them as being covalently bonded to each other. so, now you get to see some cursed looking new bonds being made!
predicted protein structure:
cartoon representation
side chains as seen on ChimeraX
side chains as seen on PyMol
(the reason they don't entirely match is because one is more zoomed in and they are from slightly different angles)
#science#biochemistry#biology#chemistry#stem#proteins#protein structure#science side of tumblr#protein asks#prions
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10/2/2024 [3/100]
Today was really great! It started off kind of bad because I had a bus horror story for the first time on campus, but I’ve learned from my mistakes—don’t miss the bus that comes 10 minutes earlier, otherwise it’s a free for all for space.
We had a really great talk on the utility of archaeological science as an informant in climate change-driven community decisions in Mexico from a local college prof! She was really amazing and I loved the framework of usable pasts she mentioned as a way to model historical resiliency to environmental change so that modern people might be able to use that knowledge. Lunch unfortunately wasn’t as good as last year :/ but it’s okay. I’m currently in my professor arc which means fielding and sending about 70 million emails every day to ask for advice on grad school 😭
Tomorrow will actually be more chill I hope, I dropped a bunch of classes so 💀💀💀 we will see. Anyways I’m going to start my PyMol project tomorrow and see where we get with it!!
#also I got a research job on campus today!! super excited and it pays v well >:)#student#studyblr#college#study blog#studyspo#study aesthetic#study motivation#archaeology#original#genomestudies
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So there's this python project called Anaconda. it bundles together lots of scientific and ML and data and visualization packages and provides a repository and tool for installing it all and managing python environments. It's VERY heavily used in science and data analysis, to the point where it's basically the default system for python in academia.
back in January this guy named Barry Libert became the CEO of Anaconda. he's an ex McKinsey guy, worked for Arthur Anderson (the company that did the accounting for Enron lol), was a managing director for a big real estate equity firm, he's all over the boards of AI and tech companies. makes startups like the rest of us take a shit. just smells of money and the ruthless pursuit of it
anyway the deal with anaconda was always "if you're a non-profit or academic, don't worry about the licensing, it's free for you". that's generally the way it is for academia and software. there's exceptions (i'm looking at you pymol, fuck you) but not many.
so lol. now. six months after the Money Guy joined the company, they start sending out nastygrams shaking down universities for money: https://www.theregister.com/2024/08/08/anaconda_puts_the_squeeze_on/ . They're giving quotes to the press maintaining that their software is free for academics at the same time they're sending messages to non-profits threatening to back-bill them for their use of the software
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Hiya,
Hope you’re doing well today! Here’s a quick question for you:
🎙️Someone in your field, dead or alive, that youd like to have a conversation with?
Thank you 💗
Hi Loa! Thank you, I hope you're doing well too! 💗 Hmmm either the people at DeepMind who made AlphaFold (AI that predicts protein structure - a notoriously difficult problem to solve in biology) or Warren Lyford DeLano, a bioinformatician who advocated for open source and made the original PyMol, which allows you to visualize molecular structures like this:
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it's so pretty, isn't it? 😍😅
Thanks for the ask!
the ask game 🙃
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This "midterm" is miserable, yet I am almost done. PyMol my beloathed
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tumblr storytelling is a truly beautiful thing and this had me enraptured from start to finish
i did split this in two right after the white whale link because i wasn't sure if it would crash, and because i thought the outcome would be more interesting
letter sequence in this post matching protein-coding amino acids:
part 1: MattressesneknwnsttmanyarealtlikecarsEveryyearnewnesrllttheyrealwaystweakingandinnvatingandyllneverfindthesameneylveddecadesagwhenyinganewneWhereIsldmattresseshadathreemnthretrnrechangeprgramfrthisreasnNewedstakeawhiletreakinandtheyreaigepenseYrdyissedttheldneSwemadesrepeplewerelvingitIfaedgtreturnedwedtakeitacksanitieandcleanitthensellitagainnclearanceTsellthesewealwayshadtdisclsewhatclearancemeanttcstmersandtheyhadtsignthattheyknewwhattheyweregettingFYInteverycmpanyisasfrthrightatthesededsitatinInclearancewehadedsthatwereflrmdelswehadretrnsandmrerarelywehadldmdelswhselinehadeendiscntinedTheseclearanceedswerealwaysfinalsalesaedcldnlyesldtwiceNwthemanageratthestreIwaswrkingathadrealiedavitalfactClearanceedsinthewarehsedidntsellespeciallyldmdelsthatsalespeplewerentfamiliarwithAndevenmreespeciallyinddsiesliketwinetralngsShesetpasplitkingntheshwrmflrtehiitclearanceedspllingallthsefrgttentwinetralngstnttheshwrmAlmstallfthesewererandnewdiscntinedmdelsedsIdneverlearnedintrainingwereehmedtedisplayedThemanfactrershadmvedntnewlinesandtheydeenleftehindWhywldhetakeschininterestinsellingldstckymightwnderecasewemadedlecmmissinnthesalesmarginfclearanceedsandifwedhadaedlngenghtheydrppedthecstinthesystemsitwasafckingcashcwtselltheseEvenwithhgediscntsthecmmissinswerewnderflsitwasawinwinWhenIgtstartedIwasaedatthisprgramIwassnardtsellweirdldrandnewedsandmakeatnfmneyIhadawnderflldercplecmeinlkingfrasplitkingadstalesetThiswasawhitewhalesale
part 2: ThecrrentclearancemdelsntheflrwerealatemattressthatwasrandnewdespiteeingfanagetstartfirstgradeandatemprpedicflrmdelThecplelaiddwnanditwaslikemagicTheyeachlvedtheedtheydlaiddwnnTheywantedtythewhlesheangIWasThrilledItldthemattheclearanceprgramandwhatthatmeantandtheywerenttheredintheleastIwrtepthesalethendashedinttheackfiingwithecitementttellmymanagerwhatIddneYsldthedeathedHeaskedindelightIplledpshrtmysmilefreeinginplaceWhatDidntycheckthentesIhesitatedfralngeatthenslwlyshkmyheadYseedearreaderalledshadapersnalhistryEveryclearanceedhadlgswrittenpythepersnwhtktheretrnaswellaswarehsecrewaftersanitiingIthelpedsknwwhattepectwhensellingthemWasntitstaflrmdelYsaiditwasaflrmdelHeslwlyshkhisheadIcheckedthentesIttrnedtithadeensldasaflrmdelThefirsttimetthecmpanyhadmadeaneceptinandtakenitackasaretrntwmnthslaterWhyecaseitswnerhadpassedawayIstaredatthecmpterinhrrrandmymanagershrggedTheysignedtheclearancefrmTechnicallyitwasaflrmdelWeknwfrafactthatamandiedinthatedWhattheydntknwcanthantthemhesaidphilsphicallyThemancameackaweeklaterfrmresheetstterlydelightedttellmehwwelltheyweresleepingIclampedmyteethdwnarndthesecretfthedeathedchsingtletthemlvetheirnewedwithtthestigmanlynepersnwldehantedythatdeathedanditwasme
protein guy analysis:
part 1 looks bad, but if you don't look too closely, its almost tolerable. aside from a few half-hearted attempts at helices, this looks like a pretty standard protein for this blog – also known as a bowl of poorly cooked spaghetti. some parts are suspiciously straight, and other lines on the cartoon come so close together that they are almost touching, showing blatant disregard for even the concept of atomic radii. all in all, its not the best thing i could see when i finally come back to posting, but it won't keep me up at night, which is more than i can say for the rest of this post.
i decided to open up part 2 using PyMol, since it tends to do a better (or at least more interesting) job at showing the parts where the chemical bonds between or within amino acids start to break the known laws of physics, as well as my personal sanity. the rest of the protein is a messy looking tangle, but my attention has been stolen by two specific monstrosities. the top one mostly just has some disgusting bond angles, but the one below it is the stuff of nightmares. the less you think about it, the better.
predicted protein structure:
part 1 cartoon
part 2 cartoon, with the worst bonds shown as sticks
awful looking residues on part 2
Mattresses, unbeknownst to many, are a lot like cars. Every year new ones roll out, they’re always tweaking and innovating and you’ll never find the same one you loved decades ago when buying a new one.
Where I sold mattresses had a three month return or exchange program for this reason. New beds take a while to break in, and they’re a big expense. Your body is used to the old one. So we made sure people were loving it. If a bed got returned we’d take it back, sanitize and clean it, then sell it again on clearance.
To sell these we always had to disclose what clearance meant to customers, and they had to sign that they knew what they were getting. (FYI, not every company is as… forthright about the used bed situation)
In clearance we had beds that were floor models, we had returns, and more rarely we had old models whose line had been discontinued. These clearance beds were always final sale, so a bed could only be sold twice.
Now, the manager at the store I was working at had realized a vital fact. Clearance beds in the warehouse didn’t sell, especially old models that salespeople weren’t familiar with. And even more especially in odd sizes, like twin extra longs. So he set up a split king on the showroom floor to exhibit clearance beds, pulling all those forgotten twin extra longs out onto the showroom.
Almost all of these were brand new discontinued models. Beds I’d never learned in training were exhumed to be displayed. The manufacturers had moved on to new lines and they’d been left behind. Why would he take such in interest in selling old stock, you might wonder? Because we made double commission on the sales margin of clearance beds, and if we’d had a bed long enough they dropped the cost in the system so it was a fucking cash cow to sell these. Even with huge discounts the commissions were wonderful so it was a win win.
When I got started I was jazzed about this program, I was so on board to sell weird old brand new beds and make a ton of money. I had a wonderful older couple come in, looking for a split king adjustable set. This was a white whale sale.
The current clearance models on the floor were a latex mattress that was brand new despite being of an age to start first grade, and a tempurpedic floor model. The couple laid down and it was like magic. They each loved the bed they’d laid down on. They wanted to buy the whole shebang.
I. Was. Thrilled. I told them about the clearance program and what that meant, and they weren’t bothered in the least. I wrote up the sale then dashed into the back, fizzing with excitement to tell my manager what I’d done.
“You sold the death bed?!” He asked in delight.
I pulled up short, my smile freezing in place. “What…?”
“Didn’t you check the notes?”
I hesitated for a long beat then slowly shook my head. You see, dear reader, all beds had a personal history. Every clearance bed had logs written up by the person who took the return, as well as warehouse crew after sanitizing. It helped us know what to expect when selling them. “Wasn’t it just a floor model? You said it was a floor model…”
He slowly shook his head. I checked the notes.
It turned out, it had been sold as a floor model. The first time. But the company had made an exception and taken it back as a return two months later. Why? Because it’s owner had passed away.
I stared at the computer in horror and my manager shrugged. “They signed the clearance form. Technically it was a floor model.”
“We know for a fact that a man died in that bed!”
“What they don’t know can’t haunt them,” he said philosophically.
The man came back a week later for more sheets, utterly delighted to tell me how well they were sleeping. I clamped my teeth down around the secret of the deathbed, choosing to let them love their new bed without the stigma. Only one person would be haunted by that deathbed, and it was me.
#science#biochemistry#biology#chemistry#stem#proteins#protein structure#science side of tumblr#protein asks#protein memes
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बवासीर (Piles) को जड़ से कैसे ख़तम करे | Pymol Livcon capsule Review | B...
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Modernization Of Healthcare System: The Revolution Powered By Artificial Intelligence
The domain responsible for the well-being and survival of humans is healthcare. Those involved in healthcare must exercise vigilance in delivering essential care. In recent years, the healthcare system has observed remarkable progress through its amalgamation with artificial technology (AI).
Various aspects of healthcare that have experienced notable progress with the assistance of AI are outlined below:
AI in Drug Design and Development
The process of designing and developing drugs is not only time-consuming but also highly expensive. It typically spans 15 to 20 years before a drug becomes available in the market. AI plays a crucial role in various stages of this procedure, contributing to comprehensive literature surveys, dataset generation, analysis, and results management, among other functions in drug design and development. Several software tools employed in drug design and development, such as QSARINS, PaDEL Generator, PyMol, ChemDraw, Schrödinger, and others, exemplify the impact of AI. These user-friendly applications not only expedite the process but also contribute to a reduction in both the duration and cost associated with drug design and development, swiftly generating results for future analysis.
2. AI in Diagnostics
The intelligence embedded in AI algorithms enables them to scrutinize test findings from X-rays, MRIs, and CT scans with remarkable precision. AI can identify abnormalities that may go unnoticed by doctors and physicians, thereby enhancing the accuracy and effectiveness of disease diagnosis. This, in turn, leads to the identification of the most suitable treatment course for prompt patient recovery.
3. AI in Surgical Procedure
In addition to AI-powered robotic systems, surgeons employ minimally invasive procedures that enable precise and accurate interventions. A notable recent innovation in this field is the creation of Surgical Ar by the company Medivis. This tool, a fusion of augmented reality and artificial technology, provides surgeons with unprecedented holographic images of a patient’s internal anatomy.
4. AI in Remote Patient Monitoring
In recent years, numerous devices and applications have emerged to monitor patient health. Through these applications, healthcare professionals can access real-time patient data, and any sudden changes in the patient’s condition trigger alerts to notify the doctor through an established alarming system. Primarily, these applications and devices find extensive use in monitoring patients with chronic health conditions or those receiving palliative care.
5. AI in Pharmacy Practice
The pharmaceutical dispensary stands as a pivotal sector within healthcare. Pharmacists must ensure the availability of medications, accurate dispensing, and monitor expiration dates, all while updating patient histories. AI technology has facilitated the creation of dedicated databases and software to streamline drug store management.
In summary, the profound integration of AI in healthcare has proven advantageous for both healthcare professionals and patients. The current utilization of AI in healthcare represents just the beginning, and as our understanding deepens and further developments occur, we can anticipate even more advancements in this field with AI serving as a potent ally in healthcare.
For more details -https://aissmscop.com/modernization-of-healthcare-system-the-revolution-powered-by-artificial-intelligence/
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Shrawani Nighot
Final Year Bachelor of Pharmacy
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CIMB, Vol. 45, Pages 10225-10248: In Silico Analysis of SARS-CoV-2 Non-Structural Proteins Reveals an Interaction with the Host’s Heat Shock Proteins That May Contribute to Viral Replications and Development
The non-structural protein 2 (NSP2) is an #RNA-binding protein involved in coronavirus genome replication, and it often decreases human immune response to promote viral invasion and development. It is believed that the NSP2 associates itself with polyamines and heat shock proteins inside the host cell to proceed with viral development. This study aimed to investigate how the SARS-CoV-2 virus’ key non-structural proteins (NSP2) utilize polyamines and heat shock proteins using a molecular docking approach and molecular dynamics (MD). ClusPro and HADDOCK servers were used for the docking and Discovery Studio, chimera, and PyMOL were used for analysis. Docking of the heat shock proteins 40 (HSP40), 70 (HSP70), and 90 (HSP90) with SARS-CoV-2 NSP2 resulted in 32, 28, and 19 interactions, respectively. Molecular dynamics revealed Arg458, Asn508, Met297, Arg301, and Trp417 as active residues, and pharmacophore modeling indicated ZINC395648, ZINC01150525, and ZINC85324008 from the zinc database as possible inhibitors for this NSP2. https://www.mdpi.com/1467-3045/45/12/638?utm_source=dlvr.it&utm_medium=tumblr
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