Alice R. Walker
@arwalker.bsky.social
Assistant professor of computational chemistry at Wayne State University (Detroit). Computational simulations of fluorescent biomolecules. PhD@Cisneros, PD@Martinez #bifurious
Reposted by Alice R. Walker
A bad thing is unfolding at NIH this week: It looks like the Trump administration is trying to replace key civil servant scientific leaders, the Institute Directors, with political hires. These directors control the NIH budget, tens of billions.
A bit of a video explainer here: 1/ 🧪
A bit of a video explainer here: 1/ 🧪
November 13, 2025 at 10:31 PM
A bad thing is unfolding at NIH this week: It looks like the Trump administration is trying to replace key civil servant scientific leaders, the Institute Directors, with political hires. These directors control the NIH budget, tens of billions.
A bit of a video explainer here: 1/ 🧪
A bit of a video explainer here: 1/ 🧪
vaguely amused that I found a paper describing the "Amber suitcase" of programs... 😂 I guess it does feel like a lot is packed in there! #compchem
November 13, 2025 at 4:09 PM
vaguely amused that I found a paper describing the "Amber suitcase" of programs... 😂 I guess it does feel like a lot is packed in there! #compchem
Reposted by Alice R. Walker
Tonight, I am voting no on a procedural vote on an appropriations deal that would re-open the government. Since July, I have been clear: to earn my vote, Republicans would have to do something to bring down the cost of health care for working and middle-class Michiganders. (1/4)
November 10, 2025 at 1:22 AM
Tonight, I am voting no on a procedural vote on an appropriations deal that would re-open the government. Since July, I have been clear: to earn my vote, Republicans would have to do something to bring down the cost of health care for working and middle-class Michiganders. (1/4)
Reposted by Alice R. Walker
The Departments of Chemistry and Chemical Engineering and Materials Science invite applications for an assistant professor faculty position in microelectronics chemistry. #wsuchemistry #chemjobber #chemistryindetroit #AlDep #ChemSky
waynetalent.csod.com/ux/ats/caree...
waynetalent.csod.com/ux/ats/caree...
Assistant/Associate/Full Professor- Chemistry
The Departments of Chemistry and Chemical
Engineering and Materials Science at Wayne State University are inviting applications for
a faculty position...
waynetalent.csod.com
November 6, 2025 at 7:09 PM
The Departments of Chemistry and Chemical Engineering and Materials Science invite applications for an assistant professor faculty position in microelectronics chemistry. #wsuchemistry #chemjobber #chemistryindetroit #AlDep #ChemSky
waynetalent.csod.com/ux/ats/caree...
waynetalent.csod.com/ux/ats/caree...
Reposted by Alice R. Walker
In the believe it or not category:
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
November 5, 2025 at 10:32 PM
In the believe it or not category:
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮
(Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)
Reposted by Alice R. Walker
mStayRose is published in JBC 🥳🎉
Congratulations @wsctt.bsky.social @sporemohan.bsky.social and team for the monumental effort to make a non-natural amino acid incorporating fluorescent protein accessible. It's based on mStayGold, bright, and photostable:
www.jbc.org/article/S002...
Congratulations @wsctt.bsky.social @sporemohan.bsky.social and team for the monumental effort to make a non-natural amino acid incorporating fluorescent protein accessible. It's based on mStayGold, bright, and photostable:
www.jbc.org/article/S002...
StayRose: a photostable StayGold derivative red-shifted by genetic code expansion
Photobleaching of fluorescent proteins often limits the acquisition of high-quality
images in microscopy. StayGold, a novel dimeric green fluorescent protein recently
monomerised through sequence engi...
www.jbc.org
October 22, 2025 at 4:58 PM
mStayRose is published in JBC 🥳🎉
Congratulations @wsctt.bsky.social @sporemohan.bsky.social and team for the monumental effort to make a non-natural amino acid incorporating fluorescent protein accessible. It's based on mStayGold, bright, and photostable:
www.jbc.org/article/S002...
Congratulations @wsctt.bsky.social @sporemohan.bsky.social and team for the monumental effort to make a non-natural amino acid incorporating fluorescent protein accessible. It's based on mStayGold, bright, and photostable:
www.jbc.org/article/S002...
Reposted by Alice R. Walker
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...
pubs.acs.org
October 17, 2025 at 9:32 PM
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
Reposted by Alice R. Walker
I received many requests to share materials from our undergraduate course “Machine Learning in Chemistry”
— here you go!
A preprint summarizing insights and lessons learned:
chemrxiv.org/engage/chemr...
A Jupyter Notebook Tutorial Gallery:
xuhuihuang.github.io/mlchem/html/...
— here you go!
A preprint summarizing insights and lessons learned:
chemrxiv.org/engage/chemr...
A Jupyter Notebook Tutorial Gallery:
xuhuihuang.github.io/mlchem/html/...
October 16, 2025 at 1:27 AM
I received many requests to share materials from our undergraduate course “Machine Learning in Chemistry”
— here you go!
A preprint summarizing insights and lessons learned:
chemrxiv.org/engage/chemr...
A Jupyter Notebook Tutorial Gallery:
xuhuihuang.github.io/mlchem/html/...
— here you go!
A preprint summarizing insights and lessons learned:
chemrxiv.org/engage/chemr...
A Jupyter Notebook Tutorial Gallery:
xuhuihuang.github.io/mlchem/html/...
Reposted by Alice R. Walker
Developed by the multi-talented @pabloarantes.bsky.social & @SouvikSinha members of my lab:
ParametrizANI brings #MachineLearning - based #ForceField parametrization available to everyone
Available on Github: github.com/palermolab/P...
ParametrizANI brings #MachineLearning - based #ForceField parametrization available to everyone
Available on Github: github.com/palermolab/P...
🧠💥 ParametrizANI found a home!
Our paper is now published in JCIM!
Making ML-based force field parametrization open and easy for everyone.
With TorchANI, @rdkit.bsky.social & @openmm.org
🔗 pubs.acs.org/doi/abs/10.1...
@acs.org @giuliapalermo.bsky.social
Our paper is now published in JCIM!
Making ML-based force field parametrization open and easy for everyone.
With TorchANI, @rdkit.bsky.social & @openmm.org
🔗 pubs.acs.org/doi/abs/10.1...
@acs.org @giuliapalermo.bsky.social
October 9, 2025 at 7:44 PM
Developed by the multi-talented @pabloarantes.bsky.social & @SouvikSinha members of my lab:
ParametrizANI brings #MachineLearning - based #ForceField parametrization available to everyone
Available on Github: github.com/palermolab/P...
ParametrizANI brings #MachineLearning - based #ForceField parametrization available to everyone
Available on Github: github.com/palermolab/P...
Reposted by Alice R. Walker
I have been trying to get this published as an op-ed, but I am going to post it here since I think it is timely in light of the "consent" extortion events.
Deafening Quiet from the Scientific Establishment
jeremymberg.github.io/jeremyberg.g...
1/14
Deafening Quiet from the Scientific Establishment
jeremymberg.github.io/jeremyberg.g...
1/14
jeremymberg.github.io
October 6, 2025 at 11:28 PM
I have been trying to get this published as an op-ed, but I am going to post it here since I think it is timely in light of the "consent" extortion events.
Deafening Quiet from the Scientific Establishment
jeremymberg.github.io/jeremyberg.g...
1/14
Deafening Quiet from the Scientific Establishment
jeremymberg.github.io/jeremyberg.g...
1/14
Reposted by Alice R. Walker
Let this be a motto for all of us, when we peer review:
“Review the manuscript in front of you, not the one you wish existed.”
@earlkmiller.bsky.social
“Review the manuscript in front of you, not the one you wish existed.”
@earlkmiller.bsky.social
New post in @jocnforum.bsky.social by Early Miller @earlkmiller.bsky.social: "Principles for proper peer review"
doi.org/10.21428/8e6...
doi.org/10.21428/8e6...
Principles for proper peer review
doi.org
October 7, 2025 at 10:57 AM
Let this be a motto for all of us, when we peer review:
“Review the manuscript in front of you, not the one you wish existed.”
@earlkmiller.bsky.social
“Review the manuscript in front of you, not the one you wish existed.”
@earlkmiller.bsky.social
Reposted by Alice R. Walker
On the front cover of this week's #JACS: "Hydrogen Activation by a σσ*-Carbene Through Quantum Tunneling"
Read it here 🔗 buff.ly/fbglxTg
#ChemSky
Read it here 🔗 buff.ly/fbglxTg
#ChemSky
October 1, 2025 at 3:00 PM
On the front cover of this week's #JACS: "Hydrogen Activation by a σσ*-Carbene Through Quantum Tunneling"
Read it here 🔗 buff.ly/fbglxTg
#ChemSky
Read it here 🔗 buff.ly/fbglxTg
#ChemSky
Reposted by Alice R. Walker
We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H
Please, apply through: lnkd.in/gnM_wC_H
LinkedIn
This link will take you to a page that’s not on LinkedIn
lnkd.in
September 29, 2025 at 3:17 PM
We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H
Please, apply through: lnkd.in/gnM_wC_H
Reposted by Alice R. Walker
Let’s hope this quote plays out…
“The truth may be stretched thin, but it never breaks, and it always surfaces above lies, as oil floats on water.”
—Don Quixote, by Miguel de Cervantes Saavedra
“The truth may be stretched thin, but it never breaks, and it always surfaces above lies, as oil floats on water.”
—Don Quixote, by Miguel de Cervantes Saavedra
September 23, 2025 at 3:40 PM
Let’s hope this quote plays out…
“The truth may be stretched thin, but it never breaks, and it always surfaces above lies, as oil floats on water.”
—Don Quixote, by Miguel de Cervantes Saavedra
“The truth may be stretched thin, but it never breaks, and it always surfaces above lies, as oil floats on water.”
—Don Quixote, by Miguel de Cervantes Saavedra
Reposted by Alice R. Walker
Tim Cernak is using modern drug development tools to make medicines for endangered plants and animals. cen.acs.org/synthesis/me... #chemsky 🧪
This chemist aims to change the game for species conservation
Tim Cernak is using modern drug development tools to make medicines for endangered plants and animals
cen.acs.org
September 23, 2025 at 10:39 AM
Tim Cernak is using modern drug development tools to make medicines for endangered plants and animals. cen.acs.org/synthesis/me... #chemsky 🧪
Reposted by Alice R. Walker
I AM DISGUSTED BY THE COMMENTS OF OUR PRESIDENT THAT TYLENOL CAUSES AUTISM
Scientists it is our RESPONSIBILITY to speak up and debunk this stuff in real time.
Autism discovered: 1911
Acetominophen first used as prescription: 1951
Acetominophen non-prescription: 1955
Scientists it is our RESPONSIBILITY to speak up and debunk this stuff in real time.
Autism discovered: 1911
Acetominophen first used as prescription: 1951
Acetominophen non-prescription: 1955
September 23, 2025 at 9:46 AM
I AM DISGUSTED BY THE COMMENTS OF OUR PRESIDENT THAT TYLENOL CAUSES AUTISM
Scientists it is our RESPONSIBILITY to speak up and debunk this stuff in real time.
Autism discovered: 1911
Acetominophen first used as prescription: 1951
Acetominophen non-prescription: 1955
Scientists it is our RESPONSIBILITY to speak up and debunk this stuff in real time.
Autism discovered: 1911
Acetominophen first used as prescription: 1951
Acetominophen non-prescription: 1955
Our latest paper in PLoS Bio, where we support with describing the mechanism of new red K+ sensors with MD! We found a new binding site that explains the sensitive turn-on response and selectivity against Ca, among other fun insights #chemsky #fluorescence #fluorescentprotein
doi.org/10.1371/jour...
doi.org/10.1371/jour...
Sensitive red fluorescent indicators for real-time visualization of potassium ion dynamics in vivo
Despite recent advances in green genetically encoded potassium indicators (GEPOs), developments in red-shifted GEPOs have been slower. These authors engineer two new red fluorescent potassium indicato...
journals.plos.org
September 22, 2025 at 9:21 PM
Our latest paper in PLoS Bio, where we support with describing the mechanism of new red K+ sensors with MD! We found a new binding site that explains the sensitive turn-on response and selectivity against Ca, among other fun insights #chemsky #fluorescence #fluorescentprotein
doi.org/10.1371/jour...
doi.org/10.1371/jour...
Reposted by Alice R. Walker
Protip: how to reuse your old CPUs!
September 19, 2025 at 12:32 AM
Protip: how to reuse your old CPUs!
Reposted by Alice R. Walker
Now in @jacs.acspublications.org Sharing Francisco’s new work on modulating the thermal isomerization mechanisms of photoswitching azoarenes. pubs.acs.org/doi/full/10....
Triplet Spin Delocalization and Temperature Dependence for Adiabatic and Non-Adiabatic Z–E Isomerization Pathways in Azoarenes
Photoswitching molecules like the azoarenes have myriad potential applications, ranging from energy storage to targeted drug delivery. Upon irradiation, azoarenes convert from an E-form to a Z-form. T...
pubs.acs.org
September 18, 2025 at 2:57 PM
Now in @jacs.acspublications.org Sharing Francisco’s new work on modulating the thermal isomerization mechanisms of photoswitching azoarenes. pubs.acs.org/doi/full/10....
Reposted by Alice R. Walker
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
GitHub - mqcomplab/bblean
Contribute to mqcomplab/bblean development by creating an account on GitHub.
github.com
September 16, 2025 at 5:11 PM
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
Reposted by Alice R. Walker
I am thrilled, honored, humbled, excited (and nervous!) to announce that I have recently accepted a position in the Institute of Physical Chemistry at the University of Freiburg! As of this morning I am officially a resident of Freiburg, Germany and I am very excited to soon lead a lab of students!
September 15, 2025 at 6:32 PM
I am thrilled, honored, humbled, excited (and nervous!) to announce that I have recently accepted a position in the Institute of Physical Chemistry at the University of Freiburg! As of this morning I am officially a resident of Freiburg, Germany and I am very excited to soon lead a lab of students!
Reposted by Alice R. Walker
Meet the newly elected WSU NOBBChE Leadership Team for the 2025-2026 Academic Session!
President, John Izang
Program Director, Andrea Van Engen-Ver Beek
Treasurer, Abigail Ayodele
Looks like it’s going to be an exciting year! #wsunobcche #wsuchemistry #ChemSky #chemistryindetroit
President, John Izang
Program Director, Andrea Van Engen-Ver Beek
Treasurer, Abigail Ayodele
Looks like it’s going to be an exciting year! #wsunobcche #wsuchemistry #ChemSky #chemistryindetroit
September 10, 2025 at 4:47 PM
Meet the newly elected WSU NOBBChE Leadership Team for the 2025-2026 Academic Session!
President, John Izang
Program Director, Andrea Van Engen-Ver Beek
Treasurer, Abigail Ayodele
Looks like it’s going to be an exciting year! #wsunobcche #wsuchemistry #ChemSky #chemistryindetroit
President, John Izang
Program Director, Andrea Van Engen-Ver Beek
Treasurer, Abigail Ayodele
Looks like it’s going to be an exciting year! #wsunobcche #wsuchemistry #ChemSky #chemistryindetroit
Reposted by Alice R. Walker
Many thanks to Ruibin Liang for visiting our campus sharing his research on using methods in computational chemistry to understand photoactive biological systems in biomedical and energy science. #wsuchemistry #compchem #chemsky
September 3, 2025 at 7:46 PM
Many thanks to Ruibin Liang for visiting our campus sharing his research on using methods in computational chemistry to understand photoactive biological systems in biomedical and energy science. #wsuchemistry #compchem #chemsky
Reposted by Alice R. Walker
The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...
August 27, 2025 at 8:34 PM
The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...