eLife

Distinct allosteric remodeling of HIV-1 Env dynamics on virions by gp41-directed antibodies reveals two modes of neutralization

HIV-1 envelope glycoprotein (Env), a gp120–gp41 trimer, undergoes coordinated conformational changes that drive membrane fusion and allow immune evasion by transiently concealing ...
C&EN

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K. Centre for Computational Science, Department of Chemistry, University College London, London ...
GitHub

Computational Chemistry Agent Skills

This repository hosts Agent Skills to run computational-chemistry tasks. These skills can be installed and used in OpenClaw, enabling OpenClaw to run complex computational-chemistry workflows. A ...
GitHub

README.md

Details of molecular dynamics simulations in article "Cryo-EM structure of human heptameric pannexin 2 channel" written by Dr. Hang Zhang. 0_experimental_structure.pdb is the ecperimental coordinate ...