共 27 条
- [21] Decoding molecular mechanism of species-selective targeting of fungal versus human HSP90 using multiple replica molecular dynamics simulations and binding free energy calculationsJOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 42 (22): : 12478 - 12488Cheng, JinyingYin, XueWang, LuluLiu, XianxianYang, FangZhang, LiguoLiu, Tonggang
- [22] Investigation on the Interaction of Dabrafenib with Human Serum Albumin Using Combined Experiment and Molecular Dynamics Simulation: Exploring the Binding Mechanism, Esterase-like Activity, and Antioxidant ActivityMOLECULAR PHARMACEUTICS, 2018, 15 (12) : 5637 - 5645Suo, ZiliXiong, XinnuoSun, QiaomeiZhao, LudanTang, PeixiaoHou, QuanZhang, YongkuiWu, DiLi, Hui
- [23] Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculationCOMPUTERS IN BIOLOGY AND MEDICINE, 2021, 135Prajapati, JigneshPatel, RohitGoswami, DweipayanSaraf, MeenuRawal, Rakesh M.
- [24] Exploring the conformational changes of the ATP binding site of gyrase B from Escherichia coli complexed with different established inhibitors by using molecular dynamics simulation Protein-ligand interactions in the light of the alanine scanning and free energy decomposition methodsJOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2011, 29 (05): : 726 - 739Saiz-Urra, LianeAngel Cabrera, MiguelFroeyen, Matheus
- [25] Exploring the interaction mechanism between potential inhibitor and multitarget Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculationJOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (24): : 13497 - 13526Kumari, MadhulataSingh, RuharSubbarao, Naidu
- [26] Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculationJOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2021,Kumari, MadhulataSingh, RuharSubbarao, Naidu
- [27] Calculation of salt-dependent free energy of binding of β-lactoglobulin homodimer formation and mechanism of dimer formation using molecular dynamics simulation and three-dimensional reference interaction site model (3D-RISM): diffuse salt ions and non-polar interactions between the monomers favor the dimer formationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (04) : 2142 - 2156Srivastava, RakeshChattopadhyaya, MausumiBandyopadhyay, Pradipta