Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics. (Q48002173)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28112940 AND SRC:MED&resulttype=core&format=json

9 April 2020

title

Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics (English)

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9 April 2020

4

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9 April 2020

author name string

Ryan L Hayes

series ordinal

1

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9 April 2020

Kira A Armacost

series ordinal

2

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9 April 2020

Jonah Z Vilseck

series ordinal

3

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9 April 2020

language of work or name

English

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publication date

10 February 2017

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9 April 2020

number of pages

10

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Journal of Physical Chemistry B

inferred from page(s)

published in

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volume

121

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issue

15

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9 April 2020

page(s)

3626-3635

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A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

9 April 2020

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22 May 2018

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22 May 2018

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Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies

22 May 2018

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Applying efficient implicit nongeometric constraints in alchemical free energy simulations

22 May 2018

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Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2)

22 May 2018

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Introduction to Fragment-Based Drug Discovery

22 May 2018

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22 May 2018

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Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations

22 May 2018

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Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

14 August 2018

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A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies

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14 August 2018

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14 August 2018

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12 December 2020

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12 December 2020

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

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12 December 2020

Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs

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Identifiers

DOI

10.1021/ACS.JPCB.6B09656

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28112940 AND SRC:MED&resulttype=core&format=json

9 April 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28112940 AND SRC:MED&resulttype=core&format=json

9 April 2020

PubMed publication ID

28112940

1 reference