Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics

Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics

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http://www.wikidata.org/entity/Q30670127
Evaluation of Representations and Response Models for Polarizable Force Fields.Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.Overview of the SAMPL5 host-guest challenge: Are we doing better?Predicting Binding Free Energies: Frontiers and Benchmarks.The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.Evaluation and Minimization of Uncertainty in ITC Binding Measurements: Heat Error, Concentration Error, Saturation, and Stoichiometry.Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field.Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations.Probing the orientation of inhibitor and epoxy-eicosatrienoic acid binding in the active site of soluble epoxide hydrolase.Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition.How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity?Bayesian analysis of isothermal titration calorimetry for binding thermodynamics
P2860

Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics

Item
http://www.wikidata.org/entity/Q30670127
description
2015 nî lūn-bûn
@nan
2015 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
name
Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
@ast
Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
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type
label
Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
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Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
@en
prefLabel
Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
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Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P577
P5875
P698
P932
P356
P1433
P1476
Computational Calorimetry: Hig ...... t-Guest Binding Thermodynamics
@en
P2093
P2860
P304
P31
P356
P433
P478
P577
P5875
P698
P932