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  1. prije 3 sata

    news about the protease structure of the coronavirus.

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  2. prije 6 sati

    Traveling to to meet many friends and long term collaborators!

  3. 3. velj

    Congratulations to Q-Chem developers Nicole Bellonzi, Ethan Alguire, Shervin Fatehi, Yihan Shao and Joseph Subotnik on their recent publication!

  4. 3. velj

    2018 Schrödinger medalist Klaus Ruedenberg will be giving a plenary talk at . Early registration fees in effect until May 1, 2020. Register at

  5. 3. velj
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  8. 3. velj

    I just appreciated my laptop for its three years of service by giving it a new battery! I need to replace mine too!

  9. 3. velj

    Using stochastic orbitals to evaluate exchange, in the context of linear response TDDFT

  10. 3. velj

    [2001.11832] A basis-set error correction based on density-functional theory for strongly correlated molecular systems

  11. 2. velj

    Protein conformational changes cause deformations in the membrane. Now imagine if we were simulating the whole cell membrane: one protein changes the membrane, that in turn changes other proteins... I hope MD simulations get there someday.

  12. 1. velj

    Francesco gave a great talk about our work using many-body models for vibrational spectroscopy at the Pacific Conference on Spectroscopy and Dynamics today!

  13. 1. velj

    Hey twitter ! It's my great pleasure to annouce that my first first author paper has been accepted and is finally available 🤩! If interested in Computational NMR of polysaccharides-lipids complexes, here is the link :

  14. 31. sij
    Odgovor korisnicima

    Whaaartttttttttt??? know very well how to draw a ... whatwasitagain? 😇

  15. 31. sij

    Combination of steered and transition-state theory to predict relative residence times for inhibitors. The video shows the unbinding of an inhibitor from kinase.

  16. 31. sij

    Celebrating the move to new lab space tonight:)

  17. 31. sij

    Very proud for my latest study in ! Modelling a charge-transfer quenching mechanism in higher plants with

  18. 30. sij

    Learn more about how Schrödinger’s WaterMap and tools are providing valuable insight into how disrupting water paths through enzyme active sites can impact inhibitor potency in this recent publication:

  19. 30. sij

    Congratulations to the Mark Thompson research group on their recent publication!

  20. 30. sij

    We are selecting PhD candidates to join our group in Marseille in 09/2020. Different projects on are available. To apply, send a CV and motivation letter to Dr. Huix-Rotllant (miquel.huixrotllant@univ-amu.fr). Deadline 29/02. More about us:

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