Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics

scientific article published on October 1, 2009

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Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1021/CT900223Z
P953full work available online athttps://doi.org/10.1021/ct900223z
https://europepmc.org/articles/PMC3157678
https://europepmc.org/articles/pmc3157678?pdf=render
https://europepmc.org/articles/PMC3157678?pdf=render
https://pubs.acs.org/doi/pdf/10.1021/ct900223z
P932PMC publication ID3157678
P698PubMed publication ID21857812
P5875ResearchGate publication ID51586620

P2093author name stringWei Jiang
Benoît Roux
Milan Hodoscek
P2860cites workMultiplexed-replica exchange molecular dynamics method for protein folding simulationQ34180295
Absolute binding free energy calculations using molecular dynamics simulations with restraining potentialsQ35051978
Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic IntegrationQ37118439
Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulationsQ44694277
Synergistic approach to improve "alchemical" free energy calculation in rugged energy surfaceQ48404914
From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering.Q51821812
Calculation of Standard Binding Free Energies:  Aromatic Molecules in the T4 Lysozyme L99A MutantQ53190267
Replica-exchange molecular dynamics method for protein foldingQ55879366
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The methodQ56157177
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutaseQ56991623
Multidimensional replica-exchange method for free-energy calculationsQ57906232
Enhanced Configurational Sampling in Binding Free-Energy CalculationsQ58849213
The Development of Replica-Exchange-Based Free-Energy MethodsQ58849217
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculationsQ79864597
Increasing the Efficiency of Free Energy Calculations Using Parallel Tempering and Histogram ReweightingQ86849428
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulationsQ115188692
P433issue10
P407language of work or nameEnglishQ1860
P304page(s)2583-2588
P577publication date2009-10-01
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleComputation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics
P478volume5

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