ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation #DrugDiscovery pubs.acs.org/doi/10.1021/ac… Greg Kyro Anton Morgunov Yale Chemistry #JCIM Vol64 Issue3 #MachineLearning #DeepLearning

ACPScanner: Prediction of Anticancer Peptides by Integrated Machine Learning Methodologies #MachineLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue3 #Bioinformatics

Often the most powerful thing a leader can do is to empower the people around them.

Great mentors expand your capacity while also sharpening your focus. They help you to see all of the things that you’re capable of doing while also helping you to choose which of those things are worth pursuing.

Finally... pubs.acs.org/doi/10.1021/ac…

I will offer an online course in August 2024, applied machine learning in chemistry. If you are interested, please see more information and fill the form here: anunesalves.owlstown.net/courses/2887-a…

Very happy to be co-organizing this networking event sponsored by Biophysical Society ! Let's get the Latin-American Biophysical community together and talk about science and promote new collaborations! And of course, this event is also open to the general public! Register now :)

CageCavityCalc (C3) is now published in JCIM & JCTC Journals. You can read it (open access) here: pubs.acs.org/doi/10.1021/ac… Great collaboration between Duarte Group Tomasz Piskorz and Vicente Martí Centelles👨🏻‍🔬⚗️🧪

Finally published: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…

Registration is open for the 6th Manchester Multiscale conference! Check out the great speaker list and registration link at: ccpbiosim.ac.uk/events/upcomin… Abstract deadline: Feb 3rd CCPBioSim ccp5 #Multiscale2025

When you’re thinking about big goals, sometimes you need practical advice and sometimes you just need someone to believe in you.

We are very pleased to be recruiting for academics to join Bristol Chemistry. If you are passionate about your research and love teaching please apply: bristol.ac.uk/jobs/find/deta…

“The Best #DFT Functional ls the Ensemble of Functionals” is just out in Advanced Science! The title says it all. #compchem doi.org/10.1002/advs.2…

Want to help use machine-learned potentials to efficiently predict enzyme activity & selectivity? findaphd.com/phds/project/f… To improve #diversity & #inclusivity, University of Bristol are offering fully funded #PhDs (+stipend) for Black British applicants. dm me if interested! Black British in STEM

Interested in multiscale molecular simulation? (Methods and applications) Check out this meeting! Abstract deadline coming up: February 3 #compchem

My first paper in 2025 as a member of Matthias Stein's group. @MSDLabMD Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations | Journal of Chemical Information and Modeling pubs.acs.org/doi/full/10.10…

"Research is messy. … Trying to protect students from that reality does them a disservice." On #InternationalDayOfEducation, take a look back at this #ScienceWorkingLife on teaching students about scientific failure. scim.ag/4joffQj

Who wants to come and work with our group Oxford Chemistry on photoswitches and photopharmacology 🙋‍♀️🙋🏻🙋‍♂️ Apply for our open postdoc position now! Deadline 28th Feb. Retweets appreciated my.corehr.com/pls/uoxrecruit…

AIQM2 just got published in Chemical Science! This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chemical accuracy.