Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations
about
The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with BakSpatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityComputational methods in drug discovery.Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approachIdentifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test caseDriving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.Computational functional group mapping for drug discovery.Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches.Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules.Using the fast fourier transform in binding free energy calculations.Saturation Mutagenesis by Efficient Free-Energy Calculation.Computer-Aided Drug Design Methods.
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P2860
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Site-Specific Fragment Identif ...... ergy Perturbation Calculations
@en
type
label
Site-Specific Fragment Identif ...... ergy Perturbation Calculations
@en
prefLabel
Site-Specific Fragment Identif ...... ergy Perturbation Calculations
@en
P2860
P356
P1476
Site-Specific Fragment Identif ...... ergy Perturbation Calculations
@en
P2093
Alexander D Mackerell
E Prabhu Raman
P2860
P304
P356
10.1021/CT300088R
P577
2012-03-26T00:00:00Z