Search Results

• Semi-Empirical and HOMO, LUMO Studies of Some Chlorinated Pesticides Compounds

  Mamoun S.M. Abd El-Kareem, M.A. Rabbih, E.T.M. Selim

  2025-06-19

  3417 369 Pages:1-12

• Evaluating Nirmatrelvir Resistance in SARS-CoV-2 Main Protease: A Comparison Between MM/PBSA and Free Energy Perturbation

  Xiaoxiao Lyu, Ye Mei

  2025-09-03

  2498 329 Pages:171-180

• Free Energy Profiles of Binding Processes of HIV-1 Protease-2AH/4AH by Potential of Mean Force Simulations

  Yuxin Zhang

  2017-05-01

  26822 2990 Pages:19-26

• DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model

  Miao Chen, Haipeng Yang, Xiaoxiong Lin, Yantao Chen, Mingliang Wang, Jianhong Liu

  2013-02-06

  45840 2785 Pages:72-87

• Enhancing Optoelectronic Properties of Quasi-2D Ruddlesden–Popper Perovskites via Pseudo–Halogen Doping: A First–Principles Study on Cs₂Pb(SCN)₂Br₂

  Peng Xiong, Jia-Ming Li, Zhi-Mi Zhang, Zhong-Yuan Wang, Jian Wu, Chuan-Jia Tong

  2025-09-05

  265 123 Pages:81-87 Open-access