binding free energy calculations (Molecular Dynamics Inc)
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Molecular Dynamics Inc
binding free energy calculations
Binding Free Energy Calculations, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/binding+free+energy+calculation/bfe+calculations+energy/pm41481194-350-27-24
Average 86 stars, based on 1 article reviews
Binding Free Energy Calculations, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/binding+free+energy+calculation/bfe+calculations+energy/pm41481194-350-27-24
Average 86 stars, based on 1 article reviews
binding free energy calculations - by Bioz Stars,
2026-10
86/100 stars
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other:Article Title: Computational Fragment-Based Design Facilitates Discovery of Potent and Selective Monoamine Oxidase-B (MAO-B) Inhibitor. Article Snippet: Parkinson’s disease (PD) is one of the most common agerelated neurodegenerative diseases.. Inhibition of monoamine oxidase-B (MAO-B), which is mainly found in the glial cells of the brain, may lead to an elevated level of dopamine (DA) in patients.. MAO-B inhibitors have been used extensively for patients with PD. Binding Assay:Article Title: 3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors. Article Snippet: * Mao Shu shumao@cqut.edu.cn 1 School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China Context PARP-1 plays an important role in DNA repair and apoptosis, and PARP-1 inhibitors have shown to be effective in the treatment of several malignancies.. To evaluate the function of new PARP-1 inhibitors as anticancer adjuvant medicines, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations of a sequence of dihydrodiazepinoindolone derivatives PARP-1 inhibitors were undertaken in this study.. Methods In this paper, 43 PARP-1 inhibitors were studied in a three-dimensional quantitative structure-activity relationship (3D-QSAR) using comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA). Article Title: Dual Repurposing Strategy: Rivaroxaban and Ciprofloxacin as a Synergistic Anticancer Therapy in Cervical Cancer: Insight into Inhibition of Metastasis via Targeting the EMT Pathway Article Snippet: .. Molecular Dynamics Simulation and Article Title: Understanding of the drug resistance mechanism of hepatitis C virus NS3/4A to paritaprevir due to D168N/Y mutations: A molecular dynamics simulation perspective. Article Snippet: Hepatitis C virus (HCV) NS3/4A protease is an attractive target for the development of antiviral therapy.. However, the evolution of antiviral drug resistance is a major problem for treatment of HCV infected patients.. Understanding of drug-resistance mechanisms at molecular level is therefore very important for the guidance of further design of antiviral drugs with high efficiency and specificity. Article Title: Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approach. Article Snippet: Inhibition of β-Secretase (BACE1) is crucial for the treatment of Alzheimer’s disease (AD).. Availability of BACE1 crystal structures in both apo and complexed forms enables to find structure-based BACE1 inhibitors for controlling AD.. There are two catalytic aspartates (ASP32 and ASP228) presents in the active domain of BACE1. Activity Assay:Article Title: 3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors. Article Snippet: * Mao Shu shumao@cqut.edu.cn 1 School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China Context PARP-1 plays an important role in DNA repair and apoptosis, and PARP-1 inhibitors have shown to be effective in the treatment of several malignancies.. To evaluate the function of new PARP-1 inhibitors as anticancer adjuvant medicines, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations of a sequence of dihydrodiazepinoindolone derivatives PARP-1 inhibitors were undertaken in this study.. Methods In this paper, 43 PARP-1 inhibitors were studied in a three-dimensional quantitative structure-activity relationship (3D-QSAR) using comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA). |