Rafael Najmanovich
@rnajmanovich.bsky.social
Structural bioinformatics, computational biophysics, drug design, protein dynamics at University of Montreal. In my free time I create bonsai trees and care for these and other fantastic beasts (reptiles, amphibians and tarantulas).
NRGRank, with which you can screen 10^6 molecules per day in a modern laptop, is out. Particularly useful for apo form or AlphaFold models but in all cases (including hole), finding binders that are missed by Glide (the opposite is also true). NRGRank requires 0.3s/compound - 100-1000 fold faster.
March 9, 2025 at 1:58 AM
NRGRank, with which you can screen 10^6 molecules per day in a modern laptop, is out. Particularly useful for apo form or AlphaFold models but in all cases (including hole), finding binders that are missed by Glide (the opposite is also true). NRGRank requires 0.3s/compound - 100-1000 fold faster.
(3/N) We perform a longitudinal analysis of the effect of mutations, we show the changing epistatic effect of mutations, define two evolutionary trade-off hypotheses for viral evolution: Enthalpic and Entropic.
December 10, 2024 at 2:06 PM
(3/N) We perform a longitudinal analysis of the effect of mutations, we show the changing epistatic effect of mutations, define two evolutionary trade-off hypotheses for viral evolution: Enthalpic and Entropic.
(2/N) We use a combination of Surfaces' energies and geometry to define 14 epitope classes that go beyond Barnes' classes
December 10, 2024 at 2:01 PM
(2/N) We use a combination of Surfaces' energies and geometry to define 14 epitope classes that go beyond Barnes' classes
(1/N) In this latest preprint, we employ our Surfaces method (Teruel, 2023) to predict
@jbloomlab.bsky.social
immune escape with excellent Pearson's r correlations.
@jbloomlab.bsky.social
immune escape with excellent Pearson's r correlations.
December 10, 2024 at 2:00 PM
(1/N) In this latest preprint, we employ our Surfaces method (Teruel, 2023) to predict
@jbloomlab.bsky.social
immune escape with excellent Pearson's r correlations.
@jbloomlab.bsky.social
immune escape with excellent Pearson's r correlations.
Congratulations to Dr. Natalia Teruel, who successfully defended her PhD yesterday, her work was judged to be exceptional and worth to be added to the Faculté de médecine - Université de Montréal rector's honours list.
December 10, 2024 at 11:52 AM
Congratulations to Dr. Natalia Teruel, who successfully defended her PhD yesterday, her work was judged to be exceptional and worth to be added to the Faculté de médecine - Université de Montréal rector's honours list.
Happy to share our most recent publication. We use docking and the calculation of NMA-based dynamical signatures to predict the efficiency of mu-Opioid receptor ligands as agonists or antagonists - an example of 3D-QDAR, quantitative dynamics activity relationships. pubs.acs.org/doi/10.1021/...
November 14, 2024 at 1:37 AM
Happy to share our most recent publication. We use docking and the calculation of NMA-based dynamical signatures to predict the efficiency of mu-Opioid receptor ligands as agonists or antagonists - an example of 3D-QDAR, quantitative dynamics activity relationships. pubs.acs.org/doi/10.1021/...