Rebecca Wade
@Rebecca_Wade_C
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Professor, @UniHeidelberg @ZmbhH; Group Leader, Molecular and Cellular Modeling (MCM) @HITStudies | 🇬🇧 🇩🇪 | #MolSim #CompChem #Biophysics #DrugDesign
Heidelberg, Germany
Joined April 2019
Dear followers, As of today, I will switch to sharing posts on BlueSky and I hope you will join me there at
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You can now use tauRAMD to compute dissociation rates for protein-protein complexes! The work is in final form at @CommsBio! Work by @GiuliaDarrigo14, @DariaKokh, @Rebecca_Wade_C and me. #compchem
https://t.co/8HYS6U4Z5i
Now you can use tauRAMD to compute dissociation rates for protein-protein complexes! Work by @giuliadarrigo14, @dariakokh, @rebecca_wade_c and me. #compchem
https://t.co/gf2VxQ3s7O
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JCIM @JCIM_JCTC has a new special issue about Chemical Compound Space Exploration by Multiscale High-Throughput Screening and #MachineLearning. Check the editorial by @grynova_CCC @tristanbereau @Rebecca_Wade_C @kmerz1, me, others for more info! #compchem
https://t.co/lV1r3olPZq
pubs.acs.org
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Over 500 people attended our open day last Saturday. Not only did we show the public our premises and garden, our researchers also gave scientific talks and offered hands-on stations which were huge fun for young & old alike. Thanks for visiting us at HITS! Photos © Gülay Keskin
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A big thank you to all speakers and participants for making the 2nd @SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” (15-17 May 2024) a great success – it was a pleasure hosting you at HITS! #throwbackthursday #TBT #simplaix_ml3m
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#simplaix_ml3m on #machinelearning for multiscale molecular modeling is coming to an end. We wish you a great weekend, and all participants of the @SIMPLAIX workshop a safe trip home!
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Our @simplaix Workshop 2024 on #machinelearning for multiscale molecular modeling is in full swing. Around 100 participants are attending the conference this year and the atmosphere is great. And even the weather plays along…
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Interested in an enlightening talk about the physics of catalysis? Then listen to our HITS Colloquium with Michele Parrinello from @IITalk, Genova, Italy which is now available on our YouTube channel: https://t.co/xTS4DEy7i9
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One week to go: Join our next HITS-SIMPLAIX Joint Colloquium focusing on the question "Do we really understand catalysis?" on 22 April, 2 pm CET. Send an email to events@h-its.org for on-site participation or register here https://t.co/XexNpMS1zz to join via Zoom.
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Registration for the 2nd SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling (15-17 May 2024) is now open! Learn more about the workshop here: https://t.co/aC2p7cdKIM Register here: https://t.co/wts6oP0Vlk We look forward to seeing you there! 😊
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Want to be neighbours? There are 2 professorships, 1 junior group and 1 facility lead at our institute @ZmbhH at Heidelberg University https://t.co/6DCbDlfnUo Great environment and nice colleagues! Get it touch if you want to know more. Please RT.
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SAVE THE DATE! Chemical Compound Space Conference May 21-24 2024 in Heidelberg! Amazing speakers, posters, and science! Registration will open soon! More info here: https://t.co/kRlxTZ0ySw
#chemicalspace #machinelearning
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Interested in PhD studies in an interdisciplinary environment (#MolSim #CompChem #Biophysics #DrugDesign) at @HITSstudies and @UniHeidelberg ? - PhD position (f/m/d) open in the Molecular and Cellular Modelling (MCM) group :
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We are happy to have chemist Fabian Grünewald as our 2nd HITS Independent Postdoc, in addition to astrophysicist @reggiekuruwita. This shows the broad range of research fields under one roof. Next opening for Independent Postdocs will be in 2024. https://t.co/Xi2L3qrk4N
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A "behind the paper" piece by @Rebecca_Wade_C et al: Towards a molecular simulation-driven approach to polymer selection for drug formulation
communities.springernature.com
Many drugs are poorly soluble in water and require suitable formulation for oral administration. The use of polymer excipients in amorphous solid dispersions of drugs has emerged as a promising...
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Thanks a lot to @vl_deringer from @UniofOxford for his fantastic HITS #SIMPLAIX talk on #MachineLearning potentials, ML-driven #simulations & new insights into the structure of amorphous #materials , hosted by @grynova_CCC #compchem @simplaix - video coming soon, stay tuned!
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Interested in #MachineLearning and #disordered #materials? Register for the next @HITStudies / @simplaix colloquium (hybrid) with @vl_deringer @UniofOxford on 23 October 2023, 11 am CEST: https://t.co/9uNi87mjrL
#compchem @grynova_CCC #SIMPLAIX
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@Rebecca_Wade_C and colleagues analyse drug-salt-polymer interactions by experiment and MD simulation to improve the biopharmaceutical performance of anti-inflammatory drug celecoxib. https://t.co/ImyzIxPQOM
nature.com
Communications Chemistry - Supersaturated amorphous drug–salt–polymer systems are known to improve the aqueous solubility of poorly water-soluble drugs as well as their bioavailability,...
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#CECAM & @jncasr are delighted to announce the conference "MD@60" in Bangalore, Feb. 25-29 2024! Join us to celebrate and discuss molecular dynamics, 60 years after A. Rahman's seminal paper "Correlation in the motions of atoms in liquid Argon". ➡️ https://t.co/HnJDV6vIIU
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TRAPP ( https://t.co/1H7dgmhBmy) helped Lucas Viviani and Antonia do Amaral (Sao Paulo) explore this drug target with @DariaKokh (Heidelberg) - MD Simulations of Human Ecto-5′-Nucleotidase: Insights into Protein Flexibility and Binding Site Dynamics | https://t.co/FYCNdQz1Gm
pubs.acs.org
Human ecto-5′-nucleotidase (h-ecto-5′-NT, CD73) is a homodimeric Zn2+-binding metallophosphoesterase that hydrolyzes adenosine 5′-monophosphate (5′-AMP) to adenosine and phosphate. h-Ecto-5′-NT is a...
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