The potential energy surface, thermochemistry, and cooperative hydrogen bonding in the water octamer

The potential energy surface of the water octamer was explored through an extensive stochastic search, followed by MP2/6–311++G(d, p) and DLPNO–CCSD(T) refineme

pubs.aip.org

496

Alejandro Torres · Mar 2, 2026 · 1:27 AM UTC

Ana Arango retweeted

Alejandro Torres@AriasAlejo88Mar 2

Our @JCIM_JCTC paper uncovers molecular insights into HIV-1 inhibitor GRL-142 high potency. We explain resistance in MDR p51, guiding further optimization. Thanks to the team. @SaraGomezMaya @ccappellichem @JorgeAliTorres @AlbeiroARC28 @FCENUdeA pubs.acs.org/doi/10.1021/acs…

Ligand Versatility and Resistance Mechanism of Monotherapy-Grade HIV‑1 Protease Inhibitor GRL-142...

Abstract. The emergence of HIV-1 highly resistant strains and the prevalence of HIV-associated neurocognitive disorders (HAND), are two of the biggest chal

pubs.acs.org

540

Vanessa Gallego · Mar 11, 2026 · 12:16 AM UTC

Ana Arango retweeted

Vanessa Gallego@VanessaGallegomMar 11

New paper in @ChemBioChem! We provide the mechanistic framework for CHIKV-MXRA8 recognition via a dynamic network of non-covalent interactions. Thanks to the whole team! 👏 @SantiagoAGmez2 @SaraGomezMaya @ccappellichem @AlbeiroARC28 @nataandrearojas chemistry-europe.onlinelibra…

The Role of Non‐covalent Interactions in the Molecular Recognition and Attachment of the Chikungu...

The Chikungunya virus recognizes the MXRA8 receptor as the first step of the infectious cycle. Viral attachment arises from a cooperative interaction network, in which persistent contacts are...

chemistry-europe.onlinelibrary.wiley.com

478