Journal of Theoretical and Computational Chemistry

Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules

Pub Date : 2024-02-29 DOI: 10.1142/s2737416523500722 Andreia Fortuna, Pedro M. S. Suzano, Miguel Machuqueiro, Paulo J. Costa

Theoretical Studies on OH−+NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen

Pub Date : 2022-12-23 DOI: 10.1142/s2737416523500102 Rui Li, Xu Liu, Boxue Pang, Hui Li, Yang Wu

Integrated in Silico–in Vitro Rational Design of Osteogenic Peptides derived from the Armpit Epitope of Human Bone Morphogenetic Proteins

Pub Date : 2022-12-08 DOI: 10.1142/s2737416523500072 Fangguo Li, Xi Zhang, Yandong Lu, Lei Chen, Jie Sun