Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

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http://www.wikidata.org/entity/Q35435838
Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidasePerspective: Alchemical free energy calculations for drug discovery.Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A.Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningBinding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationAccurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental studyPredicting Binding Free Energies: Frontiers and Benchmarks.A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes.In silico profiling and structural insights of missense mutations in RET protein kinase domain by molecular dynamics and docking approach.A computational approach for designing D-proteins with non-canonical amino acid optimised binding affinity.How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity?
P2860

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

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http://www.wikidata.org/entity/Q35435838
description
2011 nî lūn-bûn
@nan
2011 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@ast
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@en
type
label
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@ast
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@en
prefLabel
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@ast
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932
P356
P1433
P1476
Improved Binding Free Energy P ...... h Hamiltonian Replica Exchange
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932