Alex Dickson
@dicksonlab
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Developing new methods for molecular simulation. Likes: Data vis; ML; drug discovery; semicolons. @[email protected]
East Lansing, MI
Joined February 2017
RT @The_AlexHidalgo: I couldn't by more grateful to the @theblcklst for giving #writers visibility to members of the entertainment and #pub….
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Sad news everyone. The transmembrane binding pocket of B2AR is also bitterly polarized.
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For understanding attention in deep learning models, 3blue1brown is all you need! .
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RT @ACSCOMP: Are you a student or postdoc curious about academic and industry paths in computational chemistry? . Attend the Spring 2024 AC….
docs.google.com
Please fill out this form if you are a student that would like to come to the COMP Mentor Lunch on Tuesday March 19 at 12:30pm. You will hear back from us with confirmation of your attendance by end...
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RT @SamikBose2: Heading towards New Orleans with a lot of excitement! My first talk to a community outside COMP in the @ACS_BIOT ‘Emerging….
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Ten students will be selected to work with computational researchers on original, interdisciplinary 🧪🦾🌎🧬🪢🔭🪄, collaborative research projects. Visit to learn more or apply here ( by February 29, 2024!.
icer-acres.msu.edu
Welcome to
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Attn: Computational and Data Science Undergrads! . Applications are open for the Advanced Computational Research Experience for Students (ACRES), a 10-week paid REU program at MSU.
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I know a girl who. does MD.She sets an ionic strength. of point fifteen.But she don't use cations. you're used to seeing.She don't use alkalis or alkalines. 🎶She uses Maaaaaaaaaanganese🎶.
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Attention all chemist procrastinators! The ACS Spring 2024 (New Orleans) abstract deadline is tonight at midnight!
acs.org
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RT @olexandr: Come join us @CarnegieMellon @CMU_Chem! A tenured-track open rank faculty position (Assistant Professor or higher) in experim….
cmu.edu
Position openings in the department of chemistry
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Starting my sabbatical tomorrow at Fox Chase Cancer Center in Philly! Been planning it for a while and hard to believe its finally happening 😅Looking forward to meeting lots of new people at FCCC and the Philly area!.
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This was a team effort over many years, but special congrats to @SamikBose2 for taking the lead!.
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This is also a great demonstration of weighted ensemble methods! We show that our REVO method can consistently generate minutes-timescale unbinding pathways with microsecond-timescale trajectory ensembles, and all without using biasing forces that could pollute the TSEs.
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We find many differences in the TSEs of these closely related ligands, but also some similarities in ligand internal degrees of freedom that can be useful for design.
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But how robust is the ligand binding transition state? Can we apply TS info from one ligand to another? This is a key question for kinetics-oriented drug design!.
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Long residence times are a key design goal of sEH inhibitors, and we've been using molecular simulation to get information about ligand binding pathways, particularly the *transition state*: the rate-limiting step for binding and unbinding paths. (e.g. ).
pubs.acs.org
Ligand (un)binding kinetics is being recognized as a determinant of drug specificity and efficacy in an increasing number of systems. However, the calculation of kinetics and the simulation of drug...
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We have a 🚨new preprint🚨 out now examining ligand binding transition states for a set of five inhibitors of sEH!
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Trying to work on some libtorch (c++) code, and there appears to be almost no documentation for libtorch functions. Am I missing something?
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