Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations.
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Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityHomologous ligands accommodated by discrete conformations of a buried cavity.Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosa.Characterization of Mg2+ Distributions around RNA in Solution.Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.Computational solvent mapping in structure-based drug design.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.Acyl-2-aminobenzimidazoles: a novel class of neuroprotective agents targeting mGluR5Cyclopropyl-containing positive allosteric modulators of metabotropic glutamate receptor subtype 5.Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors.Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.Computer-Aided Drug Design Methods.
P2860
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P2860
Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
Sampling of Organic Solutes in ...... olecular Dynamics Simulations.
@en
type
label
Sampling of Organic Solutes in ...... olecular Dynamics Simulations.
@en
prefLabel
Sampling of Organic Solutes in ...... olecular Dynamics Simulations.
@en
P2093
P2860
P356
P1476
Sampling of Organic Solutes in ...... olecular Dynamics Simulations.
@en
P2093
E Prabhu Raman
Sirish Kaushik Lakkaraju
P2860
P304
P356
10.1021/CT500201Y
P577
2014-05-06T00:00:00Z