17 Jul 2024
Our paper discussing an automated workflow for running and analyzing MD simulations is now published in #JCAMD: link.springer.com/article/10….
We are continuing to add more features such as expanding MD engines, FFs & ML analysis of trajectories. Feedback most welcome! #MDFit
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19 Apr 2024
We are excited to share a new publication showing how to use QuanSA and active-learning for rapid lead optimization (JCAMD Open Access): link.springer.com/article/10…
@AnnJainPhD @Optibrium #QuanSA
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19 Oct 2022
Our overview of the SAMPL8 host-guest challenge is out in JCAMD. #compchem #SAMPL @samplchallenges
doi.org/10.1007/s10822-022-0…
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28 Aug 2022
No worries, Darryl, and I'm very happy that Rajan found it and alerted you. It's certainly not comprehensive but I believe it has good functional group cover (includes pKBHX values for some π systems). It is also in SI for JCAMD 2017 31:163-181 static-content.springer.com/…
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9 May 2022
#gcc2022gap Gallicchio JCAMD 2022 now published. The JCIM paper also now published. Azimi et al 2022 @JCIM_JCTC
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17 Jan 2022
Did you ever want to compute the #solvation free energy of salt-water mixtures with #GIST? Here is your chance, directly out of liedllab.org @FranzWaibl @JohannesKraml @Joe_r_loeffler @KlausLiedl #compchem #JCAMD link.springer.com/article/10…
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17 Jan 2022
Check out the latest paper fresh from @FranzWaibl in #JCAMD ! Introducing salt in #solvation free energies from #GIST substantially extending the applicability! #compchem #hydration @KlausLiedl @moonii1020 @JohannesKraml link.springer.com/article/10…
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4 Jan 2021
NonEq alchemy results for host-guest #SAMPL7 challenges published on the JCAMD rdcu.be/cc1hI. Overall assessment on link.springer.com/article/10… @ENEAOfficial @samplchallenges
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20 Nov 2020
I just noticed that I’ve reviewed some 110 papers for ACS, probably half of my total reviews. Does this mean I’ve done more than my “fair share” since I’ve written about 97 papers, which usually get two reviews each? (There was that one for JCAMD which had six though…)
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24 Sep 2020
Our water hopping/BLUES paper (using NCMC to accelerate water rearrangement in buried sites) is out at JCAMD. Read for free at this link! rdcu.be/b7De2 #compchem
This is with @MichaelKGilson , @IdoBenShalom and others.
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10 Feb 2020
The two special issues of JCAMD with papers from Grand Challenge 4 participants, as well as the the D3R team's overview paper, are now out!
Issue 1: link.springer.com/journal/10…
Issue 2: link.springer.com/journal/10…
Big thanks to all contributors and chief editor Terry Stouch.
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4 Dec 2019
Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning, link.springer.com/article/10…
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4 Dec 2019
Our advanced editorial to announce the JCAMD Special Issue on Artificial Intelligence and Machine Learning was just published. Excited to aid generating this timely compendium of machine learning applications to molecular design challenges. Stay tuned!
link.springer.com/article/10…
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31 Oct 2019
Not so long ago (and maybe even still, for some journals) journals REQUIRED this. I remember having to fight a months-long battle THIS decade to get JCAMD to let me provide a table of data in something other than PDF format, and to get them to let me deposit a .tar.gz at all.
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I had one once which was rejected from several journals for basically that reason (and from PLoS One because it was “not interesting enough” despite that explicitly not being a review criteria). Eventually I got it published at JCAMD after talking to Terry Stouch.
16 Jul 2019
Points out that Journal of Cheminformatics is the only journal having a git repository and requirinng code submission. JCTC, JCIM, JCAMD…none of the other journals have such policies. Needs to be default. #caddgrc2019
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11 Apr 2019
Latest version of software (created using #OEChem from @OpenEyeSoftware) for setting up Gaussian input for calculating HB basicity and pKBHX and logPalk measured data are available in SI of JCAMD 2017 31:163-181 doi.org/10.1007/s10822-016-0…
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4 Dec 2018
Special issue of JCAMD with computational methods for pKa predictions of small molecules.
I have been waiting for this since I met @_Mehtap_Isik_ and saw her poster at the Gordon Conference in Computational Chemistry in July this year.
3 Dec 2018
The SAMPL special issue of JCAMD is out! Extensive pKa prediction and host-guest binding tests! #SAMPL link.springer.com/journal/10… #compchem
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3 Dec 2018
The SAMPL special issue of JCAMD is out! Extensive pKa prediction and host-guest binding tests! #SAMPL link.springer.com/journal/10… #compchem
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