G. Andrés Cisneros
@cisnerosres.bsky.social
Professor #compbiophys #compchem @UT_Dallas
QM/MM force fields DNA rep./modif., cancer biomarkers, ionic liquids, #SACNAS, views my own, he/él 🇲🇽🇺🇸
QM/MM force fields DNA rep./modif., cancer biomarkers, ionic liquids, #SACNAS, views my own, he/él 🇲🇽🇺🇸
Reposted by G. Andrés Cisneros
Jane Richardson was born #OTD in 1941
+ Developed the Richardson (ribbon) diagram to represent proteins' 3D structure (becoming a standard representation for protein structures)
+ MacArthur Fellow, 1985
+ Elected, Nat'l Academy of Sciences, 1991
+ President, Biophysical Society, 2012
#WomenInSTEM
+ Developed the Richardson (ribbon) diagram to represent proteins' 3D structure (becoming a standard representation for protein structures)
+ MacArthur Fellow, 1985
+ Elected, Nat'l Academy of Sciences, 1991
+ President, Biophysical Society, 2012
#WomenInSTEM
January 26, 2026 at 12:06 AM
Jane Richardson was born #OTD in 1941
+ Developed the Richardson (ribbon) diagram to represent proteins' 3D structure (becoming a standard representation for protein structures)
+ MacArthur Fellow, 1985
+ Elected, Nat'l Academy of Sciences, 1991
+ President, Biophysical Society, 2012
#WomenInSTEM
+ Developed the Richardson (ribbon) diagram to represent proteins' 3D structure (becoming a standard representation for protein structures)
+ MacArthur Fellow, 1985
+ Elected, Nat'l Academy of Sciences, 1991
+ President, Biophysical Society, 2012
#WomenInSTEM
Reposted by G. Andrés Cisneros
The Senate may choose to vote together on the DHS and LHHS bills. Thus, a filibuster on DHS may mean no funding for NIH. What my colleagues are saying:
“Shut it down, public health will understand. I’ll work without pay again.”
- anonymous NIHer
“Shut it down, public health will understand. I’ll work without pay again.”
- anonymous NIHer
January 25, 2026 at 5:19 AM
The Senate may choose to vote together on the DHS and LHHS bills. Thus, a filibuster on DHS may mean no funding for NIH. What my colleagues are saying:
“Shut it down, public health will understand. I’ll work without pay again.”
- anonymous NIHer
“Shut it down, public health will understand. I’ll work without pay again.”
- anonymous NIHer
Reposted by G. Andrés Cisneros
Particularly of interest to people who want to do protein design in an academic environment w/ many colleagues in basic science (cancer biology, cell signaling, immunology, virology) & clinicians who can drive the discovery of new targets for hard-to-treat diseases & bring therapeutics to patients.
The Cancer Signaling & Microenvironment Program at Fox Chase Cancer Center is looking for tenure track faculty (assist./assoc./full) in computational & experimental protein design. CV & 3-page research statement by Feb 15.
More info here:
www.linkedin.com/feed/update/...
Questions: DM/Email me.
More info here:
www.linkedin.com/feed/update/...
Questions: DM/Email me.
Now hiring: Tenure-track faculty (Asst/Assoc/Full) in Computational & Experimental Protein Design at Fox Chase Cancer Center, Philadelphia PA
Join the Cancer Signaling & Microenvironment Pro...
Now hiring: Tenure-track faculty (Asst/Assoc/Full) in Computational & Experimental Protein Design at Fox Chase Cancer Center, Philadelphia PA
Join the Cancer Signaling & Microenvironment Program at ...
www.linkedin.com
January 19, 2026 at 9:38 PM
Particularly of interest to people who want to do protein design in an academic environment w/ many colleagues in basic science (cancer biology, cell signaling, immunology, virology) & clinicians who can drive the discovery of new targets for hard-to-treat diseases & bring therapeutics to patients.
Reposted by G. Andrés Cisneros
"One email at a time, one informational interview after another, I became comfortable, confident, and strategic in building my network of mentors."
One mentor isn’t enough, wrote Erika Moore in this 2021 Working Life essay. https://scim.ag/3Zfm0e8 #NationalMentoringMonth
One mentor isn’t enough, wrote Erika Moore in this 2021 Working Life essay. https://scim.ag/3Zfm0e8 #NationalMentoringMonth
January 15, 2026 at 10:03 PM
"One email at a time, one informational interview after another, I became comfortable, confident, and strategic in building my network of mentors."
One mentor isn’t enough, wrote Erika Moore in this 2021 Working Life essay. https://scim.ag/3Zfm0e8 #NationalMentoringMonth
One mentor isn’t enough, wrote Erika Moore in this 2021 Working Life essay. https://scim.ag/3Zfm0e8 #NationalMentoringMonth
Reposted by G. Andrés Cisneros
The Matilda Effect: what an infuriating but all too familiar narrative of credit for discoveries owed to women in science being *stolen* by male colleagues who then go on to reap the recognition/profits from it and behave so appallingly.
Not exactly shocking that a female scientist was not acknowledged for a key role in a breakthrough discovery (Google Matilda effect) but I hugely admire how she constantly fought back to get the recognition she deserved
www.thetimes.com/article/92f2...
www.thetimes.com/article/92f2...
My research helped invent Ozempic — then male scientists took all the credit
The work of the biochemist Svetlana Mojsov was instrumental in the development of the diet drugs that are now slimming the world. She tells Aimee Donnellan about her 40-year fight for recognition
www.thetimes.com
January 18, 2026 at 12:28 PM
The Matilda Effect: what an infuriating but all too familiar narrative of credit for discoveries owed to women in science being *stolen* by male colleagues who then go on to reap the recognition/profits from it and behave so appallingly.
Reposted by G. Andrés Cisneros
Last pre-print of 2025 with Jessica Arcudia and Jorge Nochebuena:
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies.
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods have become a powerful tool for simulating complex molecular systems, offering a balance between accuracy and computational efficiency. The...
chemrxiv.org
December 22, 2025 at 8:04 PM
Last pre-print of 2025 with Jessica Arcudia and Jorge Nochebuena:
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
Reposted by G. Andrés Cisneros
Gift link, probably the funniest thing the Wall Street Journal has done this year.
We Let AI Run Our Office Vending Machine. It Lost Hundreds of Dollars.
An AI agent ran a snack operation in the WSJ newsroom. It gave away a free PlayStation, ordered a live fish—and taught us lessons about the future of AI.
www.wsj.com
December 18, 2025 at 3:48 PM
Gift link, probably the funniest thing the Wall Street Journal has done this year.
So long to Shubham @shubhamchatterjee.bsky.social, we are proud of all your accomplishments and wish you much success in your postdoc and beyond!
December 16, 2025 at 7:44 PM
So long to Shubham @shubhamchatterjee.bsky.social, we are proud of all your accomplishments and wish you much success in your postdoc and beyond!
Reposted by G. Andrés Cisneros
'Berkovic said it was difficult to imagine the Human Genome Project gaining traction in the current funding environment, where policymakers expect predetermined results from their investments. Much of its $3 billion...costs were met, somewhat inexplicably, by the US Department of Energy.' 1/2
‘Pre-order’ research in sights of science academy president-elect
Epilepsy pioneer vows to target ‘negative view’ of discovery science and ‘mindset’ of expecting the outcomes in advance
www.timeshighereducation.com
December 10, 2025 at 7:39 AM
'Berkovic said it was difficult to imagine the Human Genome Project gaining traction in the current funding environment, where policymakers expect predetermined results from their investments. Much of its $3 billion...costs were met, somewhat inexplicably, by the US Department of Energy.' 1/2
Reposted by G. Andrés Cisneros
Who is the brillant teacher who found a way to get kids to listen to Beethoven’s 5th—and like it! #AMomentofJoy
December 1, 2025 at 4:17 PM
Who is the brillant teacher who found a way to get kids to listen to Beethoven’s 5th—and like it! #AMomentofJoy
Reposted by G. Andrés Cisneros
Raleigh/Durham!!!! 🚨
Multiple sources have confirmed that ICE/Border Patrol is headed back to the Raleigh and Durham areas for undefined deportation actions. We've heard 50 ICE agents, charter flights and hotels booked for all of them in the Raleigh area.
Let us know what you hear.
Let us know what you hear.
November 29, 2025 at 10:35 PM
Raleigh/Durham!!!! 🚨
Reposted by G. Andrés Cisneros
🚨Applications for LANL's 2026 Quantum Computing Summer School are open!
Please apply here 👇
academicjobsonline.org/ajo/jobs/31108
Reposts appreciated!
Deadline to Apply is January 11th 2026. Still, you should go and apply now!
Please apply here 👇
academicjobsonline.org/ajo/jobs/31108
Reposts appreciated!
Deadline to Apply is January 11th 2026. Still, you should go and apply now!
Los Alamos National Laboratory, Condensed Matter and Complex Systems
Job #AJO31108, 2026 Los Alamos Quantum Computing Summer School, Condensed Matter and Complex Systems, Los Alamos National Laboratory, Los Alamos, New Mexico, US
academicjobsonline.org
November 18, 2025 at 4:28 PM
🚨Applications for LANL's 2026 Quantum Computing Summer School are open!
Please apply here 👇
academicjobsonline.org/ajo/jobs/31108
Reposts appreciated!
Deadline to Apply is January 11th 2026. Still, you should go and apply now!
Please apply here 👇
academicjobsonline.org/ajo/jobs/31108
Reposts appreciated!
Deadline to Apply is January 11th 2026. Still, you should go and apply now!
Latest paper from our group, from Yazdan Maghsoud in collaboration with @vicentmoliner.bsky.social @kswiderek.bsky.social and Maite Roca:
doi.org/10.1021/acs....
doi.org/10.1021/acs....
Comparing Force Field Treatments in QM/MM Studies of the SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp) Mechanism
Molecular simulations have been instrumental in elucidating the SARS-CoV-2 lifecycle, thereby supporting the design and development of antiviral therapies and diagnostic tools for COVID-19. Here, the molecular mechanism of the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp), a potential target for antiviral drugs to treat COVID-19, was explored based on QM/MM simulations with fixed-charge and polarizable force fields (cFF and pFF, respectively). The free energy perturbation (FEP) method allowed exploring the free energy landscape of the enzymatic reaction mechanism, addressing key questions about the initial deprotonation of the 3′-OH group of the terminal nucleotide before a nucleophilic attack on the incoming nucleotide takes place. Indeed, among the five mechanisms explored, the most favorable was identified as a three-step process. The first step consists of a proton transfer from the 3′-OH group of the terminal nucleotide to a hydroxide group coordinated with an Mg2+ ion. Subsequently, the O3′ atom nucleophilically attacks the Pα atom of the incoming ATP. Finally, a proton is transferred from the water molecule formed in the first step to the γ-phosphate group of the pyrophosphate leaving group, regenerating the Mg2+-coordinated hydroxide group. This mechanism was found to be exergonic, with the rate-determining step being the nucleophilic attack, having a free energy barrier of 15.2 kcal mol–1. Both cFF and pFF yield consistent energetic and geometrical descriptions of the full RdRp-catalyzed reaction. Noncovalent interaction (NCI) and electron localization function (ELF) analyses provide insights into the electronic evolution during the reaction, showing strong polarization on electronic basins associated with the reactive oxygens O3′ and O3α. Together, findings contribute to a deeper understanding of the RdRp mechanism, which could aid in the discovery of new antiviral inhibitors.
doi.org
November 25, 2025 at 3:28 PM
Latest paper from our group, from Yazdan Maghsoud in collaboration with @vicentmoliner.bsky.social @kswiderek.bsky.social and Maite Roca:
doi.org/10.1021/acs....
doi.org/10.1021/acs....
Reposted by G. Andrés Cisneros
Finally out in @nature.com! We uncovered a mechanistic framework for a general and conserved mRNA nuclear export pathway. www.nature.com/articles/s41.... 1/
November 19, 2025 at 11:22 PM
Finally out in @nature.com! We uncovered a mechanistic framework for a general and conserved mRNA nuclear export pathway. www.nature.com/articles/s41.... 1/
Reposted by G. Andrés Cisneros
Check the list of confirmed speakers for the MDDB Conference and apply to be part of this excellent lineup ➡️ mddbr.eu/conference/
Present your work, connect with leading experts from the community, and be part of the discussions shaping the future of MD research!
#MDDB #FAIRdata
Present your work, connect with leading experts from the community, and be part of the discussions shaping the future of MD research!
#MDDB #FAIRdata
November 20, 2025 at 10:43 AM
Check the list of confirmed speakers for the MDDB Conference and apply to be part of this excellent lineup ➡️ mddbr.eu/conference/
Present your work, connect with leading experts from the community, and be part of the discussions shaping the future of MD research!
#MDDB #FAIRdata
Present your work, connect with leading experts from the community, and be part of the discussions shaping the future of MD research!
#MDDB #FAIRdata
Reposted by G. Andrés Cisneros
Também vale para o povo brasileiro.
November 14, 2025 at 11:19 PM
Também vale para o povo brasileiro.
Reposted by G. Andrés Cisneros
NEW: The first two years of Massachusetts' millionaire tax has raised $3 billion more than expected.
And rather than driving the rich away, IPS researchers found that the number of millionaires has *increased.*
Tax the rich. Greg Ryan in @bloomberg.com:
And rather than driving the rich away, IPS researchers found that the number of millionaires has *increased.*
Tax the rich. Greg Ryan in @bloomberg.com:
Millionaire Tax That Inspired Mamdani Fuels $5.7 Billion Haul in Massachusetts
A millionaire levy in Massachusetts that New York City mayoral frontrunner Zohran Mamdani holds up as a model for taxing the rich has generated $3 billion more in revenue than expected without forcing...
www.bloomberg.com
November 12, 2025 at 4:01 PM
NEW: The first two years of Massachusetts' millionaire tax has raised $3 billion more than expected.
And rather than driving the rich away, IPS researchers found that the number of millionaires has *increased.*
Tax the rich. Greg Ryan in @bloomberg.com:
And rather than driving the rich away, IPS researchers found that the number of millionaires has *increased.*
Tax the rich. Greg Ryan in @bloomberg.com:
Reposted by G. Andrés Cisneros
Trump’s HHS put me on “non-disciplinary” admin leave today. This was retaliation for speaking up. Moves like this are designed to silence us. Let’s not let.
www.tiktok.com/t/ZP8Dteoop/
www.tiktok.com/t/ZP8Dteoop/
I guess I am hitting a nerve, because they just put me on admin leave.
TikTok video by Jenna
www.tiktok.com
November 13, 2025 at 11:18 PM
Trump’s HHS put me on “non-disciplinary” admin leave today. This was retaliation for speaking up. Moves like this are designed to silence us. Let’s not let.
www.tiktok.com/t/ZP8Dteoop/
www.tiktok.com/t/ZP8Dteoop/
Reposted by G. Andrés Cisneros
Do you want to learn about the life of Walter Kohn, Nobel prize-winning chemist and physicist? Join us for our webinar focused around a newly published biography that delves into Kohn’s extraordinary journey – author Sir David Clary will join us live.
Register: https://rsc.li/3LwkwbX #ChemSky
Register: https://rsc.li/3LwkwbX #ChemSky
November 12, 2025 at 7:15 PM
Do you want to learn about the life of Walter Kohn, Nobel prize-winning chemist and physicist? Join us for our webinar focused around a newly published biography that delves into Kohn’s extraordinary journey – author Sir David Clary will join us live.
Register: https://rsc.li/3LwkwbX #ChemSky
Register: https://rsc.li/3LwkwbX #ChemSky
Did you miss the aurora yesterday?
Prof. Q. Zhu shared helpful info: "There might be another intensification coming. Here is the real-time geomagnetic index you can use kp.gfz.de/en/hp30-hp60 ... If it is consistently above 8 tonight" it might be good to go outside!
Photo credit: P. Vishwakarma
Prof. Q. Zhu shared helpful info: "There might be another intensification coming. Here is the real-time geomagnetic index you can use kp.gfz.de/en/hp30-hp60 ... If it is consistently above 8 tonight" it might be good to go outside!
Photo credit: P. Vishwakarma
November 12, 2025 at 3:11 PM
Did you miss the aurora yesterday?
Prof. Q. Zhu shared helpful info: "There might be another intensification coming. Here is the real-time geomagnetic index you can use kp.gfz.de/en/hp30-hp60 ... If it is consistently above 8 tonight" it might be good to go outside!
Photo credit: P. Vishwakarma
Prof. Q. Zhu shared helpful info: "There might be another intensification coming. Here is the real-time geomagnetic index you can use kp.gfz.de/en/hp30-hp60 ... If it is consistently above 8 tonight" it might be good to go outside!
Photo credit: P. Vishwakarma
Reposted by G. Andrés Cisneros
8 high level positions at NIH posted including 6 institute director positions (NIMH, NIGMS, NICHD, NIDCR, NHGRI, NLM).
Only open for 2 weeks (applications due November 21).
Application materials include a) CV b) vision statement c) a photocopy of doctoral degree.
hr.nih.gov/careers/open...
Only open for 2 weeks (applications due November 21).
Application materials include a) CV b) vision statement c) a photocopy of doctoral degree.
hr.nih.gov/careers/open...
hr.nih.gov
November 7, 2025 at 10:20 PM
8 high level positions at NIH posted including 6 institute director positions (NIMH, NIGMS, NICHD, NIDCR, NHGRI, NLM).
Only open for 2 weeks (applications due November 21).
Application materials include a) CV b) vision statement c) a photocopy of doctoral degree.
hr.nih.gov/careers/open...
Only open for 2 weeks (applications due November 21).
Application materials include a) CV b) vision statement c) a photocopy of doctoral degree.
hr.nih.gov/careers/open...
Latest publication from our group, by Arkanil Roy, @arkanil.bsky.social now out in J. Chem. Phys.
doi.org/10.1063/5.02...
doi.org/10.1063/5.02...
Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization
The Gaussian Electrostatic Model (GEM) is a density-based force field that employs Hermite Gaussian auxiliary basis sets (ABSs) to represent molecular electroni
doi.org
November 7, 2025 at 9:44 PM
Latest publication from our group, by Arkanil Roy, @arkanil.bsky.social now out in J. Chem. Phys.
doi.org/10.1063/5.02...
doi.org/10.1063/5.02...
Reposted by G. Andrés Cisneros
We are looking for a computational postdoc to work with us on new optimisation algorithms to make #RELION even better. Join our bubbly team at the @mrclmb.bsky.social in Cambridge, UK. 🤗 RTs appreciated.
mrc.tal.net/vx/appcentre...
mrc.tal.net/vx/appcentre...
Quick Check Needed
mrc.tal.net
October 29, 2025 at 9:17 AM
We are looking for a computational postdoc to work with us on new optimisation algorithms to make #RELION even better. Join our bubbly team at the @mrclmb.bsky.social in Cambridge, UK. 🤗 RTs appreciated.
mrc.tal.net/vx/appcentre...
mrc.tal.net/vx/appcentre...
Reposted by G. Andrés Cisneros
TLDR; The PSF has made the decision to put our community and our shared diversity, equity, and inclusion values ahead of seeking $1.5M in new revenue. Please read and share. pyfound.blogspot.com/2025/10/NSF-...
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The official home of the Python Programming Language
www.python.org
October 27, 2025 at 2:47 PM
TLDR; The PSF has made the decision to put our community and our shared diversity, equity, and inclusion values ahead of seeking $1.5M in new revenue. Please read and share. pyfound.blogspot.com/2025/10/NSF-...
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