Multisite λ Dynamics for Simulated Structure–Activity Relationship Studies (Q35572848)

8 August 2017

title

Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies (English)

1 reference

8 August 2017

Multisite λ Dynamics for Simulated Structure–Activity Relationship Studies (English)

1 reference

18 December 2024

author name string

Jennifer L. Knight

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

18 December 2024

Charles L. Brooks

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

18 December 2024

language of work or name

English

1 reference

National Center for Biotechnology Information

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&retmode=json&id=22125476

18 December 2024

publication date

1 September 2011

1 reference

8 August 2017

13 September 2011

1 reference

National Center for Biotechnology Information

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&retmode=json&id=22125476

full work available at URL

18 December 2024

https://europepmc.org/articles/pmc3223982?pdf=render

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

https://europepmc.org/articles/PMC3223982

18 December 2024

file format

HyperText Markup Language

online access status

open access

content deliverer

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

https://europepmc.org/articles/PMC3223982?pdf=render

18 December 2024

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

https://doi.org/10.1021/ct200444f

18 December 2024

online access status

open access

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC:MED AND EXT_ID:22125476

https://pubs.acs.org/doi/pdf/10.1021/ct200444f

18 December 2024

1 reference

Journal of Chemical Theory and Computation

18 December 2024

published in

1 reference

8 August 2017

volume

7

1 reference

8 August 2017

issue

9

1 reference

8 August 2017

page(s)

2728-2739

1 reference

Applying efficient implicit nongeometric constraints in alchemical free energy simulations

8 August 2017

cites work

1 reference

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27 July 2018

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27 July 2018

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27 July 2018

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Calculation of protein-ligand binding affinities.

27 July 2018

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Towards predictive ligand design with free-energy based computational methods?

27 July 2018

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Toward the accurate first-principles prediction of ionization equilibria in proteins.

27 July 2018

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Assault on resistance: the use of computational chemistry in the development of anti-HIV drugs

27 July 2018

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Constant pH molecular dynamics with proton tautomerism

27 July 2018

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Prediction of Binding Affinities for TIBO Inhibitors of HIV-1 Reverse Transcriptase Using Monte Carlo Simulations in a Linear Response Method

27 July 2018

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Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant

27 July 2018

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Synthesis and anti-HIV-1 activity of 4,5,6,7-tetrahydro-5-methylimidazo-[4,5,1-jk][1,4]benzodiazepin- 2(1H)-one (TlBO) derivatives. 4.

27 July 2018

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27 July 2018

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Active site dynamics in protein molecules: a stochastic boundary molecular-dynamics approach.

27 July 2018

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27 July 2018

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26 September 2018

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Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz

26 September 2018

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26 September 2018

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26 September 2018

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Structural and energetic analyses of the effects of the K103N mutation of HIV-1 reverse transcriptase on efavirenz analogues

26 September 2018

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26 September 2018

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26 September 2018

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26 September 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/22125476

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22125476

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22125476

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

6

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

18 December 2024

28

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Comparison of simple potential functions for simulating liquid water

18 December 2024

40

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Novel generalized Born methods

18 December 2024

42

1 reference

18 December 2024

Identifiers

DOI

10.1021/CT200444F

1 reference

8 August 2017

1 reference

8 August 2017

1 reference