Journal of Biomolecular Structure and Dynamics Structure, DFT studies and evaluation of catechol oxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach. By Mantasha I., 4 years ago
Journal of Biomolecular Structure and Dynamics In-silico evidences on filarial cystatin as a putative ligand of human TLR4. By Nabarun Chandra Das, 4 years ago
Journal of Biomolecular Structure and Dynamics In vitro and in silico growth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue. By Deepak Chowrasia, 4 years ago
Journal of Biomolecular Structure and Dynamics Identification and validation of potent Mycobacterial proteasome inhibitor from Enamine library. By Rashmi Tyagi, 4 years ago
Journal of Biomolecular Structure and Dynamics Antivirals virtual screening to SARS-CoV-2 non-structural proteins. By Vinicius S. Nunes, 4 years ago
Journal of Biomolecular Structure and Dynamics Classical MD and metadynamics simulations on back-pocket binders of CDK2 and VEGFR2: a guidepost to design novel small-molecule dual inhibitors. By Andrés Felipe Vásquez, 4 years ago
Journal of Biomolecular Structure and Dynamics Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease. By Jackson L. Amaral, 4 years ago
Journal of Biomolecular Structure and Dynamics Mechanistic insights into the inhibitory activity of FDA approved ivermectin against SARS-CoV-2: old drug with new implications. By Urooj Qureshi, 4 years ago
Journal of Biomolecular Structure and Dynamics Novel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors. By Cüneyt Türkeş, 4 years ago
Journal of Biomolecular Structure and Dynamics Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor. By Maninder Singh, 4 years ago