Marco De Vivo Marco De Vivo IIT speaking on "Targeting the conserved active site of splicing machines". Great talk on #compchem, synthesis, crystallography and bioassays to deliver novel bioactive small molecules

Honored proud & happy to have been elected Vice President (President, 2026) of the International Society of Quantum Biology and Pharmacology (ISQBP). I’ll do my best to honor a vivid community of computational scientists at the interface of comp and pharma! IIT ISQBP

Honored to have been nominated as Councilor of the International Society of Quantum Biology and Pharmacology ISQBP. Leaving Greece now, the 2024 ISQBP President's meeting has been particularly successful. A big thank to Zoe Cournia for this great conference!!! #compchem

Leaving Athens after ISQBP meeting. Great science, fantastic organization by Zoe Cournia and beauty!

Had an amazing experience presenting my first poster at the recent ISQBP conference in beautiful Athens! Learned so much and connected with incredible minds. Thanks you to the organiser of this amazing event Zoe Cournia .

ISQBP meeting was really exceptional. So happy to see old friends and meet new ones. Very nice community ISQBP . Many thanks Zoe yet again (Zoe Cournia) for organizing this amazing Athens edition.

Leaving Athens as the new president of ISQBP . Looking at the list of past presidents, this is such an honor that I almost can't believe it. Looking forward to organize in 2026 in Cluj a memorable president's meeting. Cluj is an amazing city (easy to reach from anywhere)

Thrilled and grateful to have presented two contributed talks on enzyme tunnels at ISQBP in Athens! Had an amazing time in this beautiful city. Huge thanks to the organizers Zoe Cournia for making it all possible! #conference #athens #enzyme #isqbp2024

I will be speaking about "Shifting paradigms of in silico structural biology" at the event below. Thanks to the Ashoka University team comp. bio department Ashish Gautam Menon Prof. Alok for the invitation. Looking forward to kickstart the session tomorrow!

Apply for the ACS COMP awards until September 12th! 👇

Interested in molecular dynamics simulations, free energy calculations, enzymes and evolution? My colleague Johan Åqvist is recruiting postdoctoral researchers, apply here: uu.varbi.com/en/what:job/jo…

Congratulations to David Baker of University of Washington, Demis Hassabis and John Jumper of Google DeepMind for winning the 2024 Nobel Prize in Chemistry. Fantastic to see that the power of computation in Chemistry is being broadly recognized.

Prof. Johan Åqvist, the 2024 ISQBP Computational Biology awardee, presented today at The Royal Swedish Academy of Sciences the work of the 2024 Nobel Laureates in Chemistry: D Baker D Hassabis, J Jumper, on "Computational Protein Design and Protein Structure Prediction" nobelprize.org/uploads/2024/1…

Join our NCATS workshop 23-24 Oct 💫In Silico Drug Discovery w/ Nobel laureate David Baker Institute for Protein Design Patrick Walters Alex Zhavoronkov, PhD (aka Aleksandrs Zavoronkovs) Cheryl Arrowsmith Bryn Taylor, PhD John Chodera (he/him) Gisbert Schneider🕊️ Russ Altman @collabchem Connor W. Coley Free! Virtual! Come! ncats.corsizio.com/event/6628253b…

Some #FEP history. I presented our ethane to methanol calculations at an NSF workshop in Spring 1985 that was attended by Martin Karplus and stat mech folks. Here is a subsequent letter from him and the first page of the draft of JCP 1985, 83, 3050. I sent him the preprint.

Please consider nominating candidates for these ACS COMP awards! The deadline is March 21! ACS COMP sites.google.com/site/acscompte…

Fall 2025 ACS COMP Award applications are open: sites.google.com/site/acscompte… CCG_MOE Excellence Award for Grad Students Wiley Comp/Theo Chem COMP ACS Outstanding Postdoc Award OpenEye, Cadence Molecular Sciences OpenEye/Cadence Outstanding Junior Faculty Award Deadline to apply 21 March!

SBDD2025 Registration OPEN !!! sbdd-congress.it

#compchem In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm. Happy to

We are now accepting applications for the Spring 2026 ACS Meeting in Atlanta, GA! Learn about our awards for grad students, postdocs, junior faculty, and GPU-based posters here acs-comp.org/awards Applications are due September 15