1. Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches

   • Phillip S. Hudson
   • Félix Aviat
   • Bernard R. Brooks

   OriginalPaper Open access 22 May 2022 Pages: 263 - 277

   

2. Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach

   • Wijitra Meelua
   • Julianna Oláh
   • Jitrayut Jitonnom

   OriginalPaper 06 April 2022 Pages: 279 - 289

   

3. SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

   • Harold Grosjean
   • Mehtap Işık
   • Philip C Biggin

   OriginalPaper Open access 15 April 2022 Pages: 291 - 311

   

4. Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

   • Wei-Tse Hsu
   • Dominique A. Ramirez
   • Michael R. Shirts

   OriginalPaper 04 May 2022 Pages: 313 - 328